[gmx-users] issue regarding gromacs software

suchita sakore suchitasakore00 at gmail.com
Fri Feb 15 18:16:54 CET 2019

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.
Thanking you in anticipation.

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