[gmx-users] Lipid parameterization

[Mohsen Ramezanpour]

Dear Gromacs users,

I am trying to parameterize a lipid molecule with a weird headgroup :-) in
Charmm36 force field for doing simulation in GROMACS.
Reading through literature, I found that Swissparam, and Paramchem.org are
two useful tools to make the topology files automatically.

However, both seems to be suitable for small drug-like molecules than large
biological molecules, like lipids. Swissparam is a mixture of charmm
parameters and MMFF and is not based on any specific CHARMM FF version.
Paramcharm has also recommended to not use it for biological molecules.

Although lipids are biological molecules, but I was wondering what will
happen if we consider the "whole synthetic lipid" as a drug-like molecule.


In this case, we might be able to mix it with other lipids which have been
parameterized in Charmm36?

Thanks in advance for your comments
Cheers
Mohsen
-- 
*Rewards work better than punishment ...*