On 9/4/15 2:51 PM, Atila Petrosian wrote:
Dear Justin, I confused. In your tutorial (protein-ligand) ( http://bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/complex/02_topology.html), you used the following lines (in my case, I did like you) ; Include Position restraint file #ifdef POSRES #include "posre.itp" #endif *; Include ligand topology #include "drg.itp"* ; Include water topology #include "gromos43a1.ff/spc.itp" Why I encountered with error?
My example does not introduce new [atomtypes] into the force field. Yours does. Hence your #include statement for lig.itp needs to precede any [moleculetype] defined in the .top file. The simplest way to do this is just to move the #include statement immediately after the #include for the parent force field.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 629 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 [email protected] | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
