Hi! You are using a "frozen group" but you are not using constraints?!?
As far as I know, a frozen group IS a constrained group. Did you mean something different? Greets, Christian Am Dienstag, 27. Oktober 2009 um 17:23 schrieb Jennifer Williams: Hello, One quick questions... I have a structure for which I now want to freeze a portion. I already have a .top file where the entire structure is flexible (bond angles, stretches and torions defined). When freezing, do I need to delete all those bond stretches, angles and torsions associated with the frozen part from my .top file? (I am not using constraints on the frozen portion as I have seen this can cause problems). Will the bonding parameters all be set to zero when the these atoms are frozen or will their contribution be calculated if I leave these terms in. Thanks -- The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336. _______________________________________________ gmx-users mailing list [email protected] http://lists.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 M.Sc. Christian Seifert Department of Biophysics University of Bochum ND 04/67 44780 Bochum Germany Tel: +49 (0)234 32 28363 Fax: +49 (0)234 32 14626 E-Mail: [email protected] Web: http://www.bph.rub.de _______________________________________________ gmx-users mailing list [email protected] http://lists.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
