On 7/31/13 2:48 PM, chinnu657 wrote:
I actually have another problem. When doing my grompp for nvt equilibration,
I egt the error, Topology include file "posre.itp" not found. In my topology
file I wrote this:
;Include the force field
#include "oplsaa.ff/forcefield.itp"
; Include chain topologies
#include "topol_1AKI.itp"
#include "topol_2CDS.itp"
; Include Position restraint file
#ifdef POSRES
#include "1AKI_posre.itp"
#include "2CDS_posre.itp"
#endif
If the problem is that I need to strictly make it #include "posre.itp", then
how do I combine the two posre.itp files together?
You don't.
http://www.gromacs.org/Documentation/Errors#Atom_index_n_in_position_restraints_out_of_bounds
-Justin
--
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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