On Mar 5, 2019, at 06:54:06 -0500, Alex <alexanderwie...@gmail.com> wrote:
> Date: Tue, 5 Mar 2019 06:54:06 -0500 > From: Alex <alexanderwie...@gmail.com> > To: gmx-us...@gromacs.org > Subject: [gmx-users] Gromos54a7 FF > Message-ID: > <caedv6u530op7s6hmtmj-cdz0jmbmo-oxmq7ovb27nupelka...@mail.gmail.com> > Content-Type: text/plain; charset="UTF-8" > > Dear all, > I would be so appreciated if anybody could give me the Gromos54a7 force > fields for Pluronic L-31 surfactant (OH-[C2H4O]_2-[C3H6O]_16-[C2H4O]_2-H)? > PDB file of the molecule is in below links. > Using topolbuild I am able to get the oplsaa FF, but topolbuild just > removes all the H atoms with the gromos54a7 FF. > > https://drive.google.com/open?id=15AkoA_aRe_-G6L2UY7CbMM_49ZXojDJI > > Thank you. > Alex I'm sorry, but atom types and parameters for gromos54a7 are not available for topolbuild 1.3.1 or any prior version of topolbuild. Only the following gromos force field definitions are present: gromos43a1 gromos43a2 gromos43b1 gromos45a3 gromos53a5 gromos53a6 I am surprised that topolbuild did not give an error message when you attempted to use a nonexistent file. -- Bruce D. Ray, Ph.D. Associate Scientist IUPUI Physics Dept. 402 N. Blackford St., Rm. LD-061 Indianapolis, IN 46202 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
