On Wed, Jul 31, 2013 at 11:20 PM, Sanku M <msank...@yahoo.com> wrote: > Dear Gromacs users, > I am using gromacs 4.5.4 . > Is there any known issue/problem in running hamiltonian replica exchange > calculations or FEP with charm27.ff or amber forcefield in gromacs4.5.4 ?
Almost certainly. Do check out the release notes on the webpage. > I tried running an hamiltonian replica exchange using charmm27.ff by > interpolating A state and B state but it gives error that dihedral terms with > multiple values can not be interpolated..One need to write all A and B states > in topol.top manually. > With opls.ff , it does not have any such problem. It works fine... Is it > resolved in gromacs 4.6 Answering that question would require a whole lot more detail from you. You are better advised to install 4.6 and try it. :-) Mark > This is the series error I am getting when using charmm forcefield or amber > forcefield: > WARNING 1197 [file topol_scale.top, line 2353]: > No default Proper Dih. types for perturbed atoms, using normal values > > > ERROR 323 [file topol_scale.top, line 2354]: > Cannot automatically perturb a torsion with multiple terms to different > form. > Please specify perturbed parameters manually for this torsion in your > topology! > Any idea? > Thanks > Sanku > -- > 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
