[gmx-users] Fatal error: Atomtype CA not found
jalemkul at vt.edu
Thu Mar 2 13:50:13 CET 2017
On 3/2/17 5:13 AM, Puneet wrote:
> I am performing Membrane protein simulation by using Bevan Tutorial "KALP15
> in DPPC" with example given in tutorial. I have made steps upto "To use
> parameters in lipid.itp, we will have to make some changes to our
> pre-packaged gromos53a6.ff/forcefield.itp. Make a new directory in your
> working directory called "gromos53a6_lipid.ff" and copy the following files
> from gromos53a6.ff into it" and kept all the files in gromos53a6_lipid.ff
> directory as mention under this section. I have also made all the required
> changes in "ffnonbonded.itp & topol.top" as mention in the tutorial and
> taken minim.mdp & topol_dppc.top files from link given in the tutorial. But
> on step "Orient the protein and membrane" when I run
> Command: grompp -f minim.mdp -c dppc128.gro -p topol_dppc.top -o em.tpr
> I got Fatal error: Atomtype CA not found
> Can u please suggest me how to resolve this error.
You deleted too many things from ffnonbonded.itp. Start over, and follow
> Thanks in Advance!
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
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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