On Wednesday 02 July 2008 20:44, Alan wrote: Since mostly you need CG and BFGS algorithms for the cases you normally won't use constraints, they are not implemented to be used with constraints. everything should be flexible to change ==> constraint = none
steep on the other hand, though not that efficient, is good enough to be more often used for normal energy minimisation tasks, thus it can run with bonds defined as constraints. Of course one could let all flexible and steep would go deeper! see also, manual: 3.10 Energy Minimisation Peyman > Dears, > It's more than years that I don't use GMX on regular basis so my memory is > leaking here. > > Is there a recommendation that once using conjugate or bfgs for > minimisation then one have to set "constraints = all-bonds" in the mdp > file? > And if using steep then one have to set "constraints = none"? > > I just don't remember where I saw something like this. Any comment here > would be very appreciate. > > Many thanks in advance, > > Alan -- Peyman Yamin Lehrstuhl fuer Thermische Verfahrenstechnik University of Erlangen Egerlandstr. 3, 91058 Erlangen, Germany peyman.yamin AT cbi.uni-erlangen.de _______________________________________________ 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
