Dear All,
I have 2 questions :
1-
About the vdW sections in the parm91.dat and parmXX.dat file XX = 94, 96 or 98 :
* In the parmXX.dat files, the vdW section is "just after" the "MOD4"
keyword. No problem.
* In the parm91.dat file, it looks like there are 2 vdW sections; for me ;-)
One after the "STDA" keyword and the other one after the "STUB" one. I do
not understand why there are 2 vdW sections in the parm94.dat file.
2-
Is there some important atoms (in the aminoacids) when we specify a cutoff
distance for the amber ff ? If yes which ones ? Are all the heavy atoms
selected ?
Thanks a lot for your help
Regards
Francois
__________________________________________________________________________
Francois Dupradeau
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Faculte de Pharmacie, 1 rue des Louvels, F-80037 Amiens cedex 1, France
Tel 33 (0)3 22 82 74 94, Fax 33 (0)3 22 82 74 69, email fyd_at_u-picardie.fr
Received on Fri Mar 31 2000 - 06:58:01 PST
