July 15, 2024, 08:24:24 PM
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Topic: Using pre-existing lipid parameters for another lipid in Gromacs MD simulations.  (Read 2489 times)

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Offline ahmed ali

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I am trying to simulate Glyceryl monooleate (GMO) as the ligand in GROMACS, I am using the CHARMM36 port for GROMACS. CHARMM36 already has force field parameters for glycerol monostearate (GMS), which has 2 more hydrogen atoms than GMO only. My question is weather I can use the parameters of GMS for GMO by renaming the residues in the pdb file to match the residue name of GMS.
And if yes, then why is there a different set of parameters for the isomer of GMS (same chemical formula) ?

Thanks in advance.

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