Hmmm, thanks. An obvious solution, but I had not yet thought of that myself.
Well, you know what they say: Een dag niets geleerd is een dag niet geleefd! ;-) >Date: Thu, 10 Jan 2008 19:27:38 +0100 >From: David van der Spoel <[EMAIL PROTECTED]> >Subject: Re: [gmx-users] Dihedral with parameters set to zero >To: Discussion list for GROMACS users <gmx-users@gromacs.org> >Message-ID: <[EMAIL PROTECTED]> >Content-Type: text/plain; charset=ISO-8859-1; format=flowed > >van Bemmelen wrote: >> OK. Now I'm confused. What did you mean by the second part? >> >> Of course, when doing FEP with the B state different, you would >> gradually introduce a dihedral as lambda increases. But that would >> still mean that setting all dihedral parameters to 0 for the A state >> would be exactly equivalent to having no dihedral at all, >only for the >> simulation at lambda=0.0. Right? >> >> Or did you mean something else? >> >> Thanks, >> Jeroen >> >> P.S. Actually, in such a setup one would probably run into trouble >> anyway because according to the manual the multipliciy cannot be >> perturbed. But let's ignore that for now. >but that can be solved by defining two dihedrals with >different mult and turn off one and turn on the other. _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
