[gmx-users] MD with RMSD restraint
David van der Spoel
spoel at xray.bmc.uu.se
Sat May 16 10:46:41 CEST 2009
Mark Abraham wrote:
> Sam Moors wrote:
>> Hi gmx users/developers,
>> I would like to do a molecular dynamics simulation with a restraint on
>> the backbone RMS deviation from a reference structure.
>> Does anybody know if this is possible?
How about position restraints only on the backbone? Same effect.
> Not exactly as you describe, but you should read the section in chapter
> 4 of the manual and see for yourself.
>> If yes, could you explain how to do it?
>> If no, what would be the easiest way to implement this in gromacs?
> It could be done, but I'm not sure it's worth the effort.
> gmx-users mailing list gmx-users at gromacs.org
> 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 gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
More information about the gromacs.org_gmx-users