[gmx-users] .n2t file for the CHARMM forcefield
elie.moujaes at hotmail.co.uk
Thu Oct 11 05:27:30 CEST 2012
Understandable. I meant the content of the .n2t file itself ; will it contain the same info as the OPLSAA with just changes in values according to the CHARMM field?
> Date: Wed, 10 Oct 2012 23:13:34 -0400
> From: jalemkul at vt.edu
> To: gmx-users at 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 was:
> > "C opls_157 0.000 12.011 4 H 0.108 H 0.108 H 0.108 C 0.150C opls_158 0.000 12.011 4 H 0.108 H 0.108 C 0.150 C 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?
> The charges will be different and perhaps the bond lengths will be different.
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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