[gmx-users] Partial charges correction from PRODRG

gozde ergin gozdeeergin at gmail.com
Wed Oct 26 12:20:10 CEST 2016


Dear all,

Thanks to the Lemkul et.al. 2010 paper, we know that charges are often inconsistent in topologies produced by PRODRG.
I have two types organic molecules to simulate, SDS and C12betaine.
There are a lot of studies about SDS so I found the optimised charge distribution for Gromos-UA force field for SDS.
However I struggle to optimise the C12betaine charges.
Do you have any hint to optimise the C12betaine charges for Gromos-UA?

Any help would be appreciated.
Thanks in advance.

Bests


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