[gmx-users] GMO simulation

Ayesha Fatima ayeshafatima.69 at gmail.com
Sun Apr 14 07:45:03 CEST 2019

Dear All,
I have a glyceryl monooleate 100 molecule assembly. I want to pull a
peptide like molecule through it. I have obtained the forcefield files
from *Boeckmann,
Rainer website.*
I followed the Bevan Lab KAlp15 tutorial to build topology of lipids but
got stuck as the force field obtained from Rainer website and put in the
working directory, the path to working directory does not appear in the
list of forcefields.
i prepared my molecule using 54a7 forcefield implemented in ATB server. i
got the itp files and prepared the gro file using editconf
My question is to anyone who has done the glycerol simulation using
gromacs. please help with the exact procedure to develop the simulation
files. Should I add the 54a7 forcefield with to the OPLSAA updated
forcefield by Prof Rainer or vice versa? I also have a peptide like
molecule to pull through the GMO membrane. Any one can help guide through

Thank you in anticipation

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