[gmx-users] .n2t file for the CHARMM forcefield

[Elie M]

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?

Elie



> Date: Wed, 10 Oct 2012 22:37:58 -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 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 files.
> 
> -Justin
> 
> -- 
> ========================================
> 
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> 
> ========================================
> -- 
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> * Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists