=========================================================================================== Check in on March 20, 2013 by Junmei Wang =========================================================================================== 1. antechamber.c changed the default_flag option for some formats. The purpose is to aviod using atom names as AMBER atom types for formats like ac, prepi and prepc added new option to read in radius parameters using -a flag gaussian version keyword (-gv) is replaced with a flag of whether generating gesp file The early Guassian 09 sub-version cannot produce ESP and therefore we introduced gesp file. Later on, the Gaussian 09 subversions can produce ESP again (as the previous Gaussian versions, g03 and g98 do) 2-3. gzmat.c and gcrt.c added code to provide default radius parameters, such as I, which are missing in Gaussian added code to use proper basis set. Three basis sets are used based on the element information: 6-31G*, CEP-31G and SDD The radius and basis set information is in $AMBERHOME/dat/antechamber/ESPPARM.DAT 4. charge.c added code to read ESP charges from Gaussian output whenever possible. Otherwise, Mulliken atomic charges are read. 5. espgen.c improved code to extract ESP from both Gaussian log and gesp files 6. respgen.c improved code to generate inputs for both resp and i_resp fitting 7-8. common.c and atom.h changed to reflect the changes on antechamber.c and gzmat.c/gcrt.c 9. parmchk.c added new function to read frcmod file 10. parmchk2.c developed a new program to calculate or search the substitute for missing FF parameters. parmchk2 finds the best substitution based on parameters on $AMBERHOME/dat/antechamber/PARMCHK.DAT parmchk will be replaced withparmchk2 in the next AMBER release? More details on algorithm will be provided in the manual 11. rotate.c add a new function to list all the atoms linking to two atoms through covalent bonds 12. jout.c correct a comment line 13. prepgen.c modify some numbers to hopefully better deal with the collinear problem 14. gaff.dat I have reoptimized X -c -ca-X parameter using modle compound of acetophenone I found force constant of 4.0 gives almost identical result to ab initio at MP2/aug-cc-pVTZ level for the 18 relative energies (rms error = 0.04 kcal/mol) The original value, 14.5, which is inherited from AMBER protein force field is too large On the other hand, Hao's value (1.5), recommended by Romain is too small. Similarily, the force constant of X -c2-ca-X has been changed to 2.800. New force field parameters: X -c -ca-X 4 4.000 180.000 2.000 optimized by Junmei Wang, Jan-2013 X -c2-ca-X 4 2.800 180.000 2.000 optimized by Junmei Wang, March 2013 15. ATCOR.DAT added correspondence for newly introduced atom types 16. Makefile revised to deal with parmchk2.c Newly introduced Files parmchk2.c PARMCHK.DAT ESPPARM.DAT