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? Thank you Elie
> Date: Wed, 10 Oct 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 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 > > -- > ======================================== > > 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
