[gmx-users] problem in energy minimisation during inflategro process.
tsjerkw at gmail.com
Tue Apr 14 08:33:35 CEST 2009
In addition to Mark's comments:
> ; Include chain topologies
> #include "rr1_A.itp"
> #include "rr1_B.itp"
> ; Include position restrain protein
> #ifdef POSRES_PROTEIN
> #include "rr1_A_pr.itp"
> #include "rr1_B_pr.itp"
This is rubbish. Position restraints are defined as part of molecule
types. You can't include them outside the scope of a [ molecule_type ]
block. You'll get the 'invalid order of directives' error for that.
You have to include the position restraint include files in the
respective molecule definition include files. Understanding how
topologies and coordinates are put together is vital when doing
anything already slightly out of the ordinary.
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
3584 CH Utrecht
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