[gmx-users] constraints & cg

V. Tanchuk mail-vtanchuk at voliacable.com
Mon Mar 3 07:28:07 CET 2008

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.

Thank you in advance for your help.

Sincerely yours,
V. Tanchuk
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