Thanx Justin. I will check the links.. ________________________________________ From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] on behalf of Justin A. Lemkul [jalem...@vt.edu] Sent: Tuesday, June 19, 2012 11:06 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] to know about constraints
On 6/19/12 1:28 PM, Anik Sen wrote: > Dear gromacs developers, > > This is Anik. For a certain work with > nonbonded interactions with alkali halides and water, I need to constrain some > specific atoms in the energy minimization step. Is there any option to > constrain > the atoms in a specific calculation. The water molecules and other atoms may > be > in movement during the calculation. > I think what you're looking for are "restraints," not "constraints." Restraints inhibit motion; constraints fix bond lengths or angles. http://www.gromacs.org/Documentation/Terminology/Constraints_and_Restraints Position restraints are a common part of many workflows. These are likely what you need. http://www.gromacs.org/Documentation/How-tos/Position_Restraints -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
