Dear Amber users,
I did conventional molecular dynamic simulation many times, my question related to NPT ( equilibration step ) how can I remove the position restrain gradually?
To be clear, If I started the NPT step by position restrain 500 and want to decrease after 1 nsec to 450 then 2 nsec 400 and so on.
Is any function in Amber to do this automatically, because it’s not so good to do it manually
Best regards,
Mohamed Marzouk Sobeh
Ph.D student at Life Science and Technology, Tokyo Institute of Technology, Tokyo, Japan.
T.A Physics department,Ain Shams University, Cairo, Egypt.
Emails:
mohamed_marzouk.sci.asu.edu.eg
marzouk.aa.m.titech.ac.jp
marzouk_biophysics.yahoo.com
mohamedmarzoukphysics.gmail.com
Mob. and WhatsApp.:
+81 070-4070-9549
+2 01061417414
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Received on Wed Apr 01 2020 - 06:00:04 PDT
