On Mar 3, 2008, at 7:28, V. Tanchuk wrote:
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.
N.B. constraints and restraints are two different concepts in
Gromacs. Refer to the manual for closer details.
Thank you in advance for your help.
Sincerely yours,
V. Tanchuk
_______________________________________________
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
---
Daniel Larsson
Molecular Biophysics group
Department of Cell and Molecular Biology
Uppsala University
+46-18-471 4006 (phone)
+46-18-511 755 (fax)
http://xray.bmc.uu.se/~larsson
[EMAIL PROTECTED]
_______________________________________________
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
