[gmx-users] Help with position restrains for heterodimer system.

itai bloch itaibloch at gmail.com
Tue May 24 11:46:00 CEST 2005

Hi everyone,
I am trying to simulate a bilayer system with a heterodimer inside it.

I have a problem with the position restrained stage:

For some reason, only one of the two peptide chains remains fixed.
I have noticed that the number of POSRES in the grompp output is
exactly twice the number of my restrained heavy atoms (the total of
both peptide chains).
I have searched the GMX mailing list and tried the suggested solutions
(i.e. ordering the molecules differently and several different
'#include' locations), but it failed.

Can anyone help me with it???

Thanks, Itai.

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