[gmx-users] A small Questions of umbrella samping
vgsplayer1 at 163.com
Sat Dec 6 09:59:20 CET 2014
thank you for your reply.
i have thought about the possibility you said before, but some paper make me confuse.
the paper at: dx.doi.org/10.1021/ja303286e | J. Am. Chem. Soc. 2012, 134, 10959−10965 and PLOS Computational Biology | www.ploscompbiol.org 3 January 2014 | Volume 10 | Issue 1 | e1003417.
they use CGMD simulation to calculate PMF of two big protein in the membrane, the PMF image which they get also have a steep increase
at small values along the reaction coordinate. so, why?
i put these figures at:
Dear gromacs users
I read the tutorial of umbrella sampling and have a small question I don't know
I do a umbrella samping simulation as the tutorial show us, the pmf image also like the tutorial result .
But I was read another papers like the explain paper of g-wham: JCTC 2010.6 3713-3720. The pmf image have a immediately move up in figure 1&2 。
How could I get the pmf image like this? do I need to take more window in the high energy barrier position or just use some commands behind the g-wham or modify the map file ?
Look forward reply and thank you very much
P.S. i take the two figure in attachment please check.
Your sincerely Cao
China ,TianJin, Nanking university
School of physics
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