[gmx-users] Force fields, is there a review article?
blind.watchmaker at yahoo.com
Sat Aug 25 12:04:48 CEST 2012
I have read a variation on this advice many. many times here:
"The ultimate choice of force field should be based on your reading and
understanding of their derivation and known applications/limitations, all of
which comes from the literature. Choose the one that you think is most
I am probably not the only person here who is attempting to learn and use
molecular dynamics software for the first time. I am probably not the only
person here who is trying to simulate a molecule for which there is NO
published molecular dynamics study. Sure, it's a protein in water. Is that
enough to tell me which force field(s) will give me a representative result,
I search through abstracts in molecular dynamics at the library, but I never
seem to find articles which are general enough. It would be very helpful if
someone more knowledgeable in the field could point us newcomers at a review
article, even a somewhat dated one, which surveys the use and utility of a
few different force fields. It would be a good starting point.
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