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<DIV>Dear gmx-users,</DIV>
<DIV> </DIV>
<DIV> I just do the simulation with the cationic dummy
atom method for my zinc enzyme. When I optimize my system with steep method, the
running is ok. But when I do the optimization with cg method without any
constraint in the mdp file, the error still exit?</DIV>
<DIV>Would you give me some advices?</DIV>
<DIV>the mdp file was listed here.</DIV>
<DIV>----------------------------------</DIV>
<DIV>title
= try
toxin<BR>cpp
=
/lib/cpp<BR>define
= -DFLEX_SPC
<BR>constraints =
none<BR>integrator =
cg<BR>dt
=
0.002<BR>nsteps
=
2000<BR>nstlist
=
5<BR>ns_type
=
grid<BR>pbc
=
xyz<BR>rlist
= 0.9<BR></DIV>
<DIV>--------------------------</DIV>
<DIV> </DIV>
<DIV>the error of grompp was listed here.</DIV>
<DIV>----------------------------------</DIV>
<DIV>processing coordinates...<BR>double-checking input for internal
consistency...<BR>ERROR: can not do Conjugate Gradients with constraints
(36264)<BR>There was 1 warning<BR>Fatal error: There was 1 error<BR></DIV>
<DIV>-------------------</DIV>
<DIV> </DIV>
<DIV>Thank you</DIV>
<DIV>nanyu</DIV></BODY></HTML>