[gmx-users] Force Field for Vacuum simulation

James Starlight jmsstarlight at gmail.com
Fri Feb 3 06:46:25 CET 2012


1- Yes I've also found that the umbrella simulation is exactly that I need.
Now I'm studing this tutorial more carefully.

2- In other words my second question was: in what exactly situations ( e.g
some kind of point mutation) the unbiassed MD may be enought to detect
unstability of the system (one of that examples you've already mentioned
with the Lys Arg substitutions in TM region ) and in what cases the biassed
MD (e.g the PMF) may be needed?

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