Hi Berk, Thanks for your reply.
Actually I followed the fws-peptide simulation in Dr. JE Kerrigan's tutorial, but in charmm27 force field with tip5p water. Before several warnings in the simulation step, I found that even in energy minimization step the protein cannot be settled. I sent my mdp file to the forum, and got an ok from Justin. So I am concerned about the compatibility between tip5p and charmm force field in gromacs, as well as the potential improvement in the new version. Sincerely, Yao --- On Wed, 10/6/10, Berk Hess <g...@hotmail.com> wrote: > From: Berk Hess <g...@hotmail.com> > Subject: RE: [gmx-users] charmm tip5p in Gmx 4.5.2 > To: "Discussion list for GROMACS users" <gmx-users@gromacs.org> > Date: Wednesday, October 6, 2010, 10:02 AM > > > > > > > > > Date: Wed, 6 Oct 2010 11:53:56 +0200 > > Subject: Re: [gmx-users] charmm tip5p in Gmx 4.5.2 > > From: szilard.p...@cbr.su.se > > To: gmx-users@gromacs.org > > > > Hi, > > > > > Does anyone have an idea about what time the Gmx > 4.5.2 will be released? > > > > Soon, if everything goes well in a matter of days. > > > > > And in 4.5.2, would the modified tip5p.itp in > charmm27 force field be the same as that in current git > version? > > > > What is your motivation behind this question? > Do you think there is something wrong wit the current > tip5p.itp? > > Berk > > > The git branch release-4-5-patches is the branch you > want to look at. > > Whatever is in there will be in the release (unless it > get removed :). > > > > -- > > Szilárd > > -- > > 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 > > > -----Inline Attachment Follows----- > > -- > 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
