2012 23:13:34 -0400
From: jalem...@vt.edu
To: gmx-users@gromacs.org
Subject: Re: [gmx-users] .n2t file for the CHARMM forcefield
On 10/10/12 11:11 PM, Elie M wrote:
Ok. This means that I have to form the .n2t file for the CHARMM field as it is
required by x2top. For the OPLSAA field the format
ct: Re: [gmx-users] .n2t file for the CHARMM forcefield
>
>
>
> On 10/10/12 11:11 PM, Elie M wrote:
> >
> > Ok. This means that I have to form the .n2t file for the CHARMM field as it
> > is required by x2top. For the OPLSAA field the format was:
> > "C
On 10/10/12 11:11 PM, Elie M wrote:
Ok. This means that I have to form the .n2t file for the CHARMM field as it is
required by x2top. For the OPLSAA field the format was:
"Copls_1570.00012.011 4H 0.108 H 0.108 H 0.108 C 0.150C
opls_1580.000 12.0114H
0.150"
How does this become in CHARMM? Shall we keep the atom names and change the
oplsaa into atom types like CE1, CD,.and keep the rest fixed?
Elie
> Date: Wed, 10 Oct 2012 22:37:58 -0400
> From: jalem...@vt.edu
> To: gmx-users@gromacs.org
> Subject: Re: [gmx-us
On 10/10/12 10:35 PM, Elie M wrote:
Dear all,
Is the form of the .n2t file (read by x2top to produce the top file) the same
for all forcefields? I am using the CHARMM forcefield but I could not find an
ffcharmm27.n2t file.
The .n2t format is universal. Most force fields do not have .n2t f
5 matches
Mail list logo
