[gmx-users] issue regarding gromacs software
jalemkul at vt.edu
Sat Feb 16 00:01:08 CET 2019
On 2/15/19 12:17 PM, suchita sakore wrote:
> Respected sir/madam,
> I am doing a project under my post graduation. I am doing a simulation of
> a lipid ion channel by using gromacs software. I am facing problem while
> generating the gro file. I have built peptide by using discovery studio
> while running the following command :
> gmx_mpi pdb2gmx -f pep.pdb -o pep.gro
> The error seen is that the molecule is undefined in the PDB format. The
> gromacs software is not able to recognize the molecule. I am attaching
> here the file on which I am working right now. Kindly resolve my problem as
> soon as possible. I am waiting for your answer.
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Please always report errors exactly from the terminal, copied and
pasted. We can't help if we don't know what the actual error was.
Justin A. Lemkul, Ph.D.
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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