[gmx-users] Umberella sampling
mohsen ramezanpour
ramezanpour.mohsen at gmail.com
Sun May 8 08:01:30 CEST 2011
Dear Dr.Justin
Regarding doing umbrella sampling:
I used gen_vel =no
and I prefer to use from thermodynamics of system in NPT.cpt
Although the T and P were as I did set in NPT.mdp file (T=310 ,P=1 bar)
But their values in my umbrela.log files are not as before (for example
P=-8.434578e+1)
Where did I wrong?
thanks in advance for your guidance
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110508/8ea94055/attachment.html>
More information about the gromacs.org_gmx-users
mailing list