Quoting "V. Tanchuk" <[EMAIL PROTECTED]>: > Dear Users, > I am trying to minimize Drug - Enzyme Complex with some water molecules > (4 of them near the binding site). I am trying to use Conjugate Gradfients, > but I always get a message 'ERROR: can not do Conjugate Gradfients with > constrains'. The mdp file is from the "GROMACS Tutorial for Drug - Enzyme > Complex" and it does not have any constrains. I do not define POSRES or > POSRES_WATER as well. It would be interesting to know where those constraints > hide.
There are several discussions in the list archive about this problem, for example: http://www.gromacs.org/pipermail/gmx-users/2003-April/005245.html Also, I believe this issue has been fixed in the newest version (3.3.3). -Justin > > > Thank you in advance for your help. > > Sincerely yours, > V. Tanchuk > ======================================== Justin A. Lemkul Graduate Research Assistant Department of Biochemistry Virginia Tech Blacksburg, VA [EMAIL PROTECTED] | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/ ======================================== _______________________________________________ gmx-users mailing list [email protected] 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
