Dear amber users,
I have already calculated binding free energy and energy decomposition by following protocol.
&general
startframe=1500, verbose=1,entropy=1,
/
&gb
igb=2, qm_theory = 'PM3', saltcon=0.100
/
&decomp
idecomp=2, dec_verbose= 2
/
Now I wish to do alanine scanning so I want to know do I have to calculate binding free energy again or I can use previous calculations to speed up the process by following process
&general
startframe=1500, verbose=1,entropy=1,
/
mutant_only =1,
/
Regards,
Nitin Sharma
Department of Pharmacy,Faculty of Science,National University of Singapore,block S7, Level 2, 18 science drive 4, Singapore 117543, Republic of Singapore: sharmanitin.nus.edu.sg<mailto:sharmanitin.nus.edu.sg> ; Phone +6582969643; http://www.linkedin.com/in/imsharmanitin
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Received on Sat May 03 2014 - 07:00:03 PDT
