[gmx-users] Yet another question about what force field to use

Pedro Lacerda pslacerda at gmail.com
Wed Aug 14 04:26:29 CEST 2013

Hi all,

Many questions about how to choose a force field are addressed to this
list, sorry if this one was already answered.

Some argue that proteins are better modeled with ff99sb-ildn or charmm22*
because occur great agreement between NMR experiments and simulations when
using these force fields. But what about organic heteromolecules? One could
say that organic molecules are similar enough to amino acid side chains
concluding that protein force fields are adequate to model these molecules,
but I'm not sure.

What ff would best describe a small ligand bound to protein? What do you

Pedro Lacerda

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