m: Mark Abraham
> Subject: Re: [gmx-users] Re: mathematical expression to obtain the C6
> and C12 LJ terms for the GROMOSXX ff family
> To: Discussion list for GROMACS users
> Message-ID: <4d910f8e.8050...@anu.edu.au>
> Content-Type: text/plain; charset="iso-885
On 29/03/2011 12:17 AM, sa wrote:
OK, Pr van der Spoel,
So what is the correct way to obtain LJ C6 and C12 values given in the
[ atomtypes ] and in the [ nonbond_types] sections of ffnonbonded.itp
if I have only the sigma and epsilon values.
If understand well [ atomtypes ] section giv
help.
SA
> --
>
> Message: 2
> Date: Mon, 28 Mar 2011 14:13:44 +0200
> From: David van der Spoel
> Subject: Re: [gmx-users] Re: mathematical expression to obtain the C6
> and C12 LJ terms for the GROMOSXX ff family
> To: Discussion list for GROMACS
On 2011-03-28 14.07, sa wrote:
Sorry I forget to say in my previous mail that the values obtained by
g_sigeps_mpi are not similar to the values given in
the GROMOS53A6 ffnonbonded.itp for the OM atom.
OM8 0.000 0.000 A 0.0022619536 7.4149321e-07
Difficult to compare this way
sa wrote:
Sorry I forget to say in my previous mail that the values obtained by
g_sigeps_mpi are not similar to the values given in
the GROMOS53A6 ffnonbonded.itp for the OM atom.
I understand that. Everything I said an hour ago
(http://lists.gromacs.org/pipermail/gmx-users/2011-March/059
Sorry I forget to say in my previous mail that the values obtained by
g_sigeps_mpi are not similar to the values given in
the GROMOS53A6 ffnonbonded.itp for the OM atom.
OM8 0.000 0.000 A 0.0022619536 7.4149321e-07
So your advices are welcome.
SA
2011/3/28 sa
> Thank you
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