From: ipsita basu (ibasu788_at_gmail.com)
Date: Wed Aug 22 2012 - 01:52:14 CDT
I want to observe a protein penetration into membrane,that's why I
want to do umbrella sampling simulation. The configuaration file where
the umbrella sampling is enabled is given below:
where I put the value of z coordinate of 97280th atom in centers
(centers 10.0). And I want to fix the process for the 97280th atom to
reach from 10.0 to -10.0(targetCenters) in 2000000 steps.
Am I doing right thing or not? Please help as the conception is not clear to me.
And one more thing is that the traj file is look like:
# step distanceZ
My question is that what is the meaning of distanceZ, is it the
distance between the two selected atoms? Then by what rule it
decreases, as the decrease is not same.
Any type of suggestions will be really helpful to me. Please help.
-- Ipsita Basu Research Fellow c/o : Dr. Chaitali Mukhopadhyay Rajabazar Science College 92 APC Road Kolkata - 700009
This archive was generated by hypermail 2.1.6 : Tue Dec 31 2013 - 23:22:24 CST