On 8/28/13 8:23 PM, Golshan Hejazi wrote:
Hello everyone,
I want to use CGennFF force field in GROMACS. I downloaded the Cgenffbon.itp
and Cgenffnb.itp files and I put them in charmm36.ff directory.
- I replaced the lines in the forcefield.itp to #include "Cgenffbon.itp" and #include
"Cgenffnb.itp"
- I modified the rtp file and I inserted the corresponding atom, bond, dihedral
terms as in charmm rtf file for paracetamol in the rtp file in gromacs
- I inserted the new atomtypes at the end of the atomtype.atp file ... I took
the atom types from prm file of charmm
- I introduced the new residue name to the residuetype file
- with pdb2gmx ... I could generate the topol.top file without any error
However, when I am using grompp, it give me the following error:
Fatal error:
Atomtype CG331 not found
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
I already have this atomtype inside the atomtype file ... and when I was
pdb2gmx ... it did not complain ! Can you help me to figure out what is going
on?
That is the only time atomtypes.atp is used. The error from grompp comes
because it can't find CG331 in CGenffnb.itp, so check that file carefully.
-Justin
--
==================================================
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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