Dear All,
I have some query about gaff.dat file and in general:
1) e.g. in gaff.dat for bond, input is:
c -c 290.1 1.550 SOURCE1 31 0.0080 0.0100
I have checked in
http://ambermd.org/formats.html#parm.dat, but not able to get what does fourth (source1) to seventh (0.0100) column means and some links from scrips.edu (suggested in archive) are not working
2) I have some frcmod file saved by some senior fellows which has atom type similar to that in parm99.dat.
e.g. (part of frcmod file)
MASS
CT 12.010 0.878
HC 1.008 0.135
BOND
CT-HC 337.30 1.092
and I want to use it with parm99.dat (which also uses capital name), how I can make leap understand to use those values defined in frcmod file without modifying parm99.dat file, as in above case CT-HC is also defined in parm99.dat but with different parameter.
regards,
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Received on Wed Jun 27 2012 - 04:30:03 PDT
