[gmx-users] oplsaa vs. charmm

[Justin A. Lemkul]

simon sham wrote:
> Hi,
> I have recently done two simulations on a protein at high temperature 
> near its melting temperature. At the beginning I used CHARMM forcefield, 
> and then OPLSAA to double check the results. There are some differences 
> in the structures between the forcefield used.  I know different 
> forcefields can give different results. All parameters in the 
> simulations were the same except the forcefield. Is there anyway I can 
> tell which forcefield gives more reliable results?

Compare with experimental results.  Without something to compare to, each is 
just a prediction of some unknown phenomenon.  Keep in mind that a single 
trajectory for either is not necessarily conclusive of anything.  Replicates and 
good sampling will be more informative.

-Justin

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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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