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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