remarks SBOUND.INP remarks SOLVENT BOUNDARY TEST RUN remarks {* test potential cubic spline table generation *} sbound potential OUTPUT=OUTPUT REMARKS FILENAME="XPLOR:[TEST]SFORTEST.DAT;1" REMARKS TEST FOR water POTENTIAL TABLE GENERATION REMARKS DATE:11-MAR-88 10:51:17 created by user: BRUNGER MATRIX 7 3 COLUmn 1 radius !COLUmn 2 WAT 87 TIP3 OH2 !COLUmn 3 WAT 87 TIP3 H1 2.000000 2.133179 -0.8311012 3.000000 3.537196 -1.179988 4.000000 4.382407 -1.366625 5.000000 4.757909 -1.440205 6.000000 4.759200 -1.428363 7.000000 4.324119 -1.303924 8.000000 1.464996 -0.5429854 end {* now test the use of the potential *} rtf @TOPPAR:toph11.wat end parameter @TOPPAR:param11.wat end segment name=TIP3 molecule name=TIP3 number=1 end end coor remarks water coordinates natoms=3 TIP3 OH2 0.00000 0.00000 0.00000 TIP3 1 TIP3 H1 1.00000 0.00000 0.00000 TIP3 1 TIP3 H2 -0.33333 0.94281 0.00000 TIP3 1 end {coor} write coor end sbound set {* read tables *} remarks WAT300.TBL remarks water AVERAGE POTENTIAL TABLE remarks SPHERICAL SHELL FROM 9.0 TO 14.0 A. remarks TEST water MOLECULE MOVED BETWEEN 2.0 AND 8.0 A. remarks BOND LENGHTS OF TEST water MOLECULE SET TO ZERO matrix {ROWS} 60 {COLUmns} 5 !COLUmn 1 radius !COLUmn 2 potential !COLUmn 3 spline C1 !COLUmn 4 spline C2 !COLUmn 5 spline C3 2.000000000 0.0000000000E+00 -0.4166193731E-01 0.5483332347 -1.363465585 2.101694915 0.0000000000E+00 0.2756117292E-01 0.1323606843 -1.363465585 2.203389831 0.2737710216E-02 0.1217969627E-01 -0.2836118702 2.021018859 2.305084746 0.3168784458E-02 0.1719918265E-01 0.3329701531 -2.248614630 2.406779661 0.5996483362E-02 0.1515738115E-01 -0.3530478679 2.209716054 2.508474576 0.6210731451E-02 0.1190872926E-01 0.3211027909 -2.267029113 2.610169492 0.8358320833E-02 0.6881906452E-02 -0.3705332148 2.213134972 2.711864407 0.7553760016E-02 0.1829866949E-03 0.3046605037 -2.167668586 2.813559322 0.8443356106E-02 -0.5105312671E-02 -0.3566621143 2.195835137 2.915254237 0.6545014499E-02 -0.9519728825E-02 0.3132536886 -2.170153092 3.016949153 0.6534150236E-02 -0.1313734567E-01 -0.3488269207 2.213522911 3.118644068 0.3918624638E-02 -0.1540938993E-01 0.3264851521 -2.145037956 3.220338983 0.3472063632E-02 -0.1555664964E-01 -0.3279332059 2.185436257 3.322033898 0.7970477770E-03 -0.1445052916E-01 0.3388100573 -2.209520331 3.423728814 0.5076433893E-03 -0.1409163139E-01 -0.3352808960 2.156568147 3.525423729 -0.2124737310E-02 -0.1537560584E-01 0.3226551471 -2.161201105 3.627118644 -0.2624471016E-02 -0.1680332044E-01 -0.3366943408 2.156999043 3.728813559 -0.5546781166E-02 -0.1836140640E-01 0.3213731621 -2.124466289 3.830508475 -0.6324779204E-02 -0.1891014587E-01 -0.3267691002 2.089430228 3.932203390 -0.9429760459E-02 -0.2054589964E-01 0.3106841880 -2.089434785 4.033898305 -0.1050361103E-01 -0.2218179481E-01 -0.3267704905 2.053050650 4.135593220 -0.1397957764E-01 -0.2494652841E-01 0.2995839434 -2.082501898 4.237288136 -0.1560845553E-01 -0.2862500437E-01 -0.3357556234 2.055101357 4.338983051 -0.1983042998E-01 -0.3315359824E-01 0.2912244501 -2.098084822 4.440677966 -0.2239676656E-01 -0.3901577849E-01 -0.3488692227 2.083267089 4.542372881 -0.2778142655E-01 -0.4533768731E-01 0.2867037859 -2.062478645 4.644067797 -0.3159612762E-01 -0.5101462354E-01 -0.3425269917 2.078831360 4.745762712 -0.3814008382E-01 -0.5618420808E-01 0.2916927436 -2.089184904 4.847457627 -0.4303431312E-01 -0.6167501719E-01 -0.3456857000 2.073571859 4.949152542 -0.5070057555E-01 -0.6765022986E-01 0.2869294419 -2.121882906 5.050847458 -0.5684449136E-01 -0.7512432090E-01 -0.3604246699 2.076886862 5.152542373 -0.6602742145E-01 -0.8399444030E-01 0.2732018289 -2.077842361 5.254237288 -0.7392911120E-01 -0.9289420461E-01 -0.3607161781 2.072732410 5.355932203 -0.8492653214E-01 -0.1019525080 0.2716428608 -2.044275682 5.457627119 -0.9463528625E-01 -0.1101279260 -0.3520344705 2.049258174 5.559322034 -0.1073201922 -0.1181487599 0.2731629369 -2.003167017 5.661016949 -0.1186170677 -0.1247395896 -0.3379727617 2.088758922 5.762711864 -0.1326009379 -0.1286748818 0.2992757214 -1.966949121 5.864406780 -0.1446601211 -0.1288309565 -0.3008104555 2.191028548 5.966101695 -0.1585681769 -0.1220348404 0.3676389304 -1.890631653 6.067796610 -0.1691648349 -0.1059187402 -0.2091639454 2.431657909 6.169491525 -0.1795419665 -0.7301699365E-01 0.5326977877 -1.584498436 6.271186441 -0.1831247792 -0.1383164379E-01 0.4929148157E-01 2.905914433 6.372881356 -0.1809654304 0.8635138581E-01 0.9358416453 -0.7070692641 6.474576271 -0.1632492290 0.2547548340 0.7201255991 4.337581157 6.576271186 -0.1253326273 0.5357969729 2.043455440 1.656055333 6.677966102 -0.4796998050E-01 1.002795089 2.548692664 8.534747212 6.779661017 0.8934350698E-01 1.785968630 5.152513841 9.019098959 6.881355932 0.3337395037 3.113760205 7.904103347 21.93291532 6.983050847 0.7552033368 5.401855579 14.59550123 34.07588788 7.084745763 1.491327251 9.427655892 24.99153489 69.05152854 7.186440678 2.781153233 16.65304276 46.05810287 131.6108171 7.288135593 5.089426215 30.10409273 86.21055545 255.1716020 7.389830508 9.310804075 55.55528664 164.0595186 590.2344203 7.491525424 17.27793209 107.2356826 344.1310380 1074.421115 7.593220339 32.87219315 210.5629604 671.9205299 3384.514411 7.694915254 64.79382236 452.2312421 1704.484246 5009.006251 7.796610169 133.6790130 954.3132632 3232.655641 26472.84932 7.898305085 292.0013498 2433.137733 11309.11821 26472.84932 8.000000000 684.2382237 0.00E+00 0.0000000000E+00 0.0000000000E+00 matrix {ROWS} 60 {COLUmns} 5 COLUmn 1 radius COLUmn 2 potential COLUmn 3 spline C1 COLUmn 4 spline C2 COLUmn 5 spline C3 2.000000000 0.0000000000E+00 -0.3587069610E-01 0.4698383864 -1.151580429 2.101694915 0.0000000000E+00 0.2396121743E-01 0.1185087648 -1.151580429 2.203389831 0.2451201110E-02 0.1233625847E-01 -0.2328208603 1.782042877 2.305084746 0.3172135808E-02 0.2027175431E-01 0.3108532363 -1.941923501 2.406779661 0.6406121058E-02 0.2324686308E-01 -0.2815979999 2.002157273 2.508474576 0.7963660047E-02 0.2809075879E-01 0.3292296412 -1.980978449 2.610169492 0.1214176982E-01 0.3359173898E-01 -0.2751366697 2.019607310 2.711864407 0.1483650468E-01 0.4029120084E-01 0.3410147114 -1.982495943 2.813559322 0.2037562085E-01 0.4814206390E-01 -0.2638145579 2.011723344 2.915254237 0.2465884974E-01 0.5689972365E-01 0.3499315456 -1.984216832 3.016949153 0.3197737503E-01 0.6651078805E-01 -0.2554227464 1.994358192 3.118644068 0.3819713348E-01 0.7643649319E-01 0.3530255139 -1.993500770 3.220338983 0.4752468215E-01 0.8638880031E-01 -0.2551611602 1.982964686 3.322033898 0.5575665594E-01 0.9601421945E-01 0.3498111153 -2.011721109 3.423728814 0.6702275449E-01 0.1047474537 -0.2639343123 1.977819405 3.525423729 0.7702556794E-01 0.1124288677 0.3394682164 -2.006568010 3.627118644 0.8985940745E-01 0.1192183398 -0.2727050733 1.969658246 3.728813559 0.1012345473 0.1248626656 0.3282076104 -2.012417157 3.830508475 0.1152102338 0.1291803714 -0.2857501707 1.971674592 3.932203390 0.1274656717 0.1322340153 0.3157776694 -2.009697383 4.033898305 0.1420652986 0.1341079806 -0.2973503441 1.981929797 4.135593220 0.1547126675 0.1351204408 0.3073062025 -2.010964307 4.237288136 0.1695168862 0.1352320882 -0.3062083362 1.979020509 4.338983051 0.1821839033 0.1343526605 0.2975606311 -2.005507213 4.440677966 0.1968149945 0.1326514679 -0.3142890257 1.983768663 4.542372881 0.2091410000 0.1302758244 0.2909285310 -2.006637409 4.644067797 0.2232877210 0.1271906644 -0.3212659374 1.993456512 4.745762712 0.2349964252 0.1236965590 0.2869072342 -2.009128468 4.847457627 0.2484298607 0.1197162222 -0.3260472121 2.005803257 4.949152542 0.2593419902 0.1156327189 0.2858927630 -1.994483938 5.050847458 0.2719602845 0.1119004033 -0.3225938665 2.010920115 5.152542373 0.2821186804 0.1086780288 0.2909071840 -1.989598102 5.254237288 0.2940867150 0.1061171819 -0.3160888455 2.006437946 5.355932203 0.3037195467 0.1040788007 0.2960447635 -1.991112256 5.457627119 0.3152714029 0.1025159071 -0.3114132173 2.007966645 5.559322034 0.3245879657 0.1014759299 0.3011867747 -2.000309848 5.661016949 0.3359186278 0.1006735091 -0.3090772451 1.999363589 5.762711864 0.3450629384 0.9984173021E-01 0.3008980856 -2.008956039 5.864406780 0.3562153319 0.9871233947E-01 -0.3120037611 2.000447220 5.966101695 0.3651310756 0.9731895720E-01 0.2983021688 -2.008960642 6.067796610 0.3760000644 0.9566144118E-01 -0.3146010763 2.016984847 6.169491525 0.3845960791 0.9425288069E-01 0.3007502315 -1.995165159 6.271186441 0.3951930900 0.9352128778E-01 -0.3079442284 1.970057172 6.372881356 0.4035909516 0.9201070470E-01 0.2930901614 -2.009772441 6.474576271 0.4138653624 0.8926793287E-01 -0.3200607512 1.951541443 6.576271186 0.4216858989 0.8471851130E-01 0.2753247723 -2.000449681 6.677966102 0.4310448086 0.7865168323E-01 -0.3349819146 1.957335506 6.779661017 0.4376375077 0.7124721287E-01 0.2621712892 -1.991300296 6.881355932 0.4455000459 0.6278896564E-01 -0.3453440538 1.949253922 6.983050847 0.4503639240 0.5302620580E-01 0.2493435818 -2.006096831 7.084745763 0.4562252544 0.4149986174E-01 -0.3626859642 1.952477971 7.186440678 0.4587481821 0.2830996164E-01 0.2329852795 -2.068530268 7.288135593 0.4618611589 0.1151947319E-01 -0.3980917496 2.040574284 7.389830508 0.4610617241 -0.6138365492E-02 0.2244563355 -2.078970472 7.491525424 0.4605722959 -0.2498746849E-01 -0.4098058470 1.952827621 7.593220339 0.4558468609 -0.4775022543E-01 0.1859720699 -2.027590891 7.694915254 0.4507817561 -0.7283255524E-01 -0.4326149802 1.678502968 7.796610169 0.4406663192 -0.1087455359 0.7947066963E-01 -1.185787238 7.898305085 0.4291822160 -0.1293717321 -0.2822949311 -1.185787238 8.000000000 0.4118592061 0.0000000000E+00 0.000000E+00 0.0000000000E+00 origin 1 (10.0 5.0 1.0 ) assign 1 ( resname TIP3 and name O* ) origin 2 (10.0 5.0 1.0 ) assign 2 ( resname TIP3 and name H* ) end flags exclude * include sbound end coor translate vector=(10.0 5.0 1.001) end coor copy end evaluate($1=0.0) energy end while ( $1 lt 9.0 ) loop main coor swap end coor copy end evaluate( $1 = $1 + 0.5 ) coor translate vector=( $1 0.0 0.0 ) end energy end vector show element ( dx ) ( all ) test first tol=0.0 selection=( all ) step=0.001 end end loop main sbound set axis 1 ( 0. 1. 0. ) axis 2 ( 0. 1. 0. ) end evaluate($1=0.0) while ( $1 lt 9.0 ) loop main coor swap end coor copy end evaluate( $1 = $1 + 0.5 ) coor translate vector=( $1 0.0 0.0 ) end energy end vector show element ( dx ) ( all ) test first tol=0.0 selection=( all ) step=0.001 end end loop main ! check attach option sbound set origin 1 (10.0 5.0 1.0 ) attach 1 sele=( resname TIP3 and name O* ) end sbeta 1 1.0 origin 2 (10.0 5.0 1.0 ) attach 2 sele=( resname TIP3 and name O* ) end sbeta 2 1.0 end evaluate($1=0.0) while ( $1 lt 9.0 ) loop main coor swap end coor copy end evaluate( $1 = $1 + 0.5 ) coor translate vector=( $1 0.0 0.0 ) end sbound ? energy end sbound ? end loop main ! check attach option sbound set origin 1 (10.0 5.0 1.0 ) attach 1 sele=( resname TIP3 and name O* ) end sbeta 1 0.1 origin 2 (10.0 5.0 1.0 ) attach 2 sele=( resname TIP3 and name O* ) end sbeta 2 0.5 end evaluate($1=0.0) while ( $1 lt 9.0 ) loop main coor swap end coor copy end evaluate( $1 = $1 + 0.5 ) coor translate vector=( $1 0.0 0.0 ) end sbound ? energy end sbound ? end loop main stop