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: jalem...@vt.edu > To: gmx-users@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@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-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@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-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
