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<DIV><FONT face=Arial size=3>Dear Users,</FONT></DIV>
<DIV><FONT size=3><FONT face=Arial> 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 </FONT><FONT face=Arial>"<FONT
face=TimesNewRoman,Bold>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.</FONT></FONT></FONT></DIV>
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<DIV><FONT face=Arial size=3>Thank you in advance for your help.</FONT></DIV>
<DIV><FONT size=3></FONT> </DIV>
<DIV><FONT size=3>Sincerely yours,</FONT></DIV>
<DIV><FONT size=3>V. Tanchuk</FONT></DIV>
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