[AMBER] charge derivation for simulations in organic solvents

From: Igor Pochorovski <igor.pochorovski.gmail.com>
Date: Mon, 06 Aug 2012 16:53:31 +0200

Dear amber users,

I would like to perform AMBER GAFF simulations of supramolecular systems in
organic solvents like chloroform, THF, or benzene. The standard method for
charge derivation in GAFF is RESP HF/6-31G(d), which is known to
overestimate dipole moments. While this is regarded to be advantageous for
simulations in water, I am not sure whether it is the best method for
simulations in organic solvents. On the other hand I obtained topologies of
the solvent molecules from virtualchemistry.org whose charges have been also
determined using a method which gives similar charges as HF/6-31G(d).
Do you think it is OK to use HF/6-31G(d) or would it be better to use, for
example, B3LYP/cc-pVTZ that is known to reproduce gas phase charges?

Thanks for your help!

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Received on Mon Aug 06 2012 - 08:00:02 PDT
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