[gmx-users] [Pairs] parameters input format
Paul A. Rowntree
Paul.Rowntree at USHerbrooke.ca
Fri May 13 18:02:28 CEST 2005
There has been a number of posts concerninn the format for entering non-std pair
interaction parameters; it appears that in v3.2.1 this must always be in C6/C12
format, regardless of the structure of the original ff files. THis has been
fixed in CVS.
Will it be possible to preserve the possibility of entering these params in
C6/C12 format ? It would be useful to define hard-sphere type interactions
(C6=0) but this is not possible in the OPLS-AA ff (eps, sigma).
Prof. Paul Rowntree
Dept de chimie
Universite de Sherbrooke
(819) 821-7006 fax : (819) 821-8017
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