remarks PARAM19.SOL (water parameters) remarks =========== remarks available: TIPS3P model set echo=false end {* TIP3P model *} {* =========== *} BOND HT OT 450.0 0.9572 ! from TIPS3P geometry ( SHAKE w/PARAm) BOND HT HT 0.0 1.5139 ! from TIPS3P geometry ( SHAKE w/PARAm) ANGLE HT OT HT 55.0 104.52 ! FROM TIPS3P geometry ! We're gonna NBFIX the TIP3P water-water interactions ! here to make them more like Jorgensen's. The vdW parameters ! specified above will be in effect, therefore, for ONLY ! protein (read, protein OR nucleic acid)-water interactions. ! OT-OT is exactly Jorgensen's; HT interactions are added ! here. {* for solute-water interactions *} NONBONDED OT 0.1591 2.8509 0.1591 2.8509 !TIP3P water oxygen NONBONDED HT 0.0498 1.4254 0.0498 1.4254 !TIP3P water hydrogen {* for water-water interactions *} !!-------------------EPS-------SIGMA---------EPS14---SIGMA14----------------- !! NONBONDED OT 0.1521 3.1506 0.1521 3.1506 !TIP3P water oxygen !! NONBONDED HT 0.04598 0.4000 0.04598 0.4000 !TIP3P water hydr. !! THIS SHOULD BE THE LAST NBFIX !! ANY NEW ATOM TYPE WILL USE !! THESE PARAMETERS FOR MIXING RULES !! !---------------A--------------B--------------A14-----------B14----- nbfix ot ot 581980.4948 595.0436396 581980.4948 595.0436396 nbfix ht ht 3.085665E-06 7.533363E-04 3.085665E-06 7.533363E-04 nbfix ht ot 327.8404792 10.47230620 327.8404792 10.47230620 set echo=true end