[gmx-users] [Pairs] parameters input format

Berk Hess gmx3 at hotmail.com
Tue May 17 08:34:55 CEST 2005

>From: "Paul A. Rowntree" <Paul.Rowntree at USHerbrooke.ca>
>Reply-To: Paul.Rowntree at USherbrooke.ca,Discussion list for GROMACS users 
><gmx-users at gromacs.org>
>To: gmx-users at gromacs.org
>Subject: [gmx-users] [Pairs] parameters input format
>Date: Fri, 13 May 2005 12:02:28 -0400
>Greetings all;
>There has been a number of posts concerninn the format for entering non-std 
>interaction parameters; it appears that in v3.2.1 this must always be in 
>format, regardless of the structure of the original ff files.  THis has 
>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).

The pairs fix is only for the case where the normal LJ parameters
are also in sigma/epsilon format (i.e. combination rules 2 and 3).
Combination rule 1 (C6/C12) is unaffected.


Play online games with your friends with MSN Messenger 

More information about the gromacs.org_gmx-users mailing list