[gmx-users] Force Field for Vacuum simulation

James Starlight jmsstarlight at gmail.com
Thu Feb 2 14:46:03 CET 2012


thank you it's very intresting survey. I'll try to investigate it
carefully. I've looking for the same issue for along time it's also would
be good to find more recent review on the same topic.

By the way today I've found that the testing on the receptor stability in
the case of some point mutations might not be good with the unbiassed MD
simulation. Some people told me that for most valid result the biased MD by
the aplication of the external forces must be done.  Finally even if i've
done very 'deadly' mutation (e.g strong perturbation of the tight packing
in the functional-relevant region of the transmembrane segment) this effect
could not been seen even in the relatively long trajectory.

By contract that publication wich you provide the different conditions were
tested for the refirement of the X-ray result in the standart MD.

So is there any compromise between both of the methods of the MD?

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