Dear all,
I have a question about the use of sander and pmemd.
I want to calculate the free energy using TI. I have finished the
calculation corresponding to lambda = 0.1~0.9 by sander. Since i have to
use the soft core potential which is invalid in sander when lambda=0 and
1， so when lambda = 0 and 1， i calculated that by pmemd . Then the
question is that can I combine the two together to give a whole result
from lambda=0 to 1.
Thank you in advance for your help.
meting Wang
Institute of Theoretical and Computational Science
East China Normal University
ShangHai，china，200062
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Received on Sat Dec 06 2014 - 01:30:02 PST
