[gmx-users] charge

David Mobley dmobley at gmail.com
Wed May 9 16:30:01 CEST 2007


>   I wish to simulate a ligand-protein system..I have used
> the prodrg server to create the .itp file for my ligand. I
> have done gaussian charge calculation for my ligand using
> the chelpg method. how should i incorporate the gaussian
> charges into my .itp file. should i copy the charges for
> heavyatoms and polar/aromatic hydrogens only or i have to
> compensate for the charges calculated for the non polar/non
> aromatic hydrogen atoms. waiting for your reply. Thanks so
> much

Short answer: You should do whatever is recommended for parameterizing
things for the force field you're using.

Pessimistic answer: It may be a bad idea to compute charges for an
all-atom case using QM and then try to convert these to a united atom
force field.


> Prasenjit Kumar Mukherjee
> Graduate Student
> Department of Medicinal Chemistry
> School of Pharmacy
> University of Mississippi
> Cell   - 662 380 0146
> Office - 662 915 1286
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