Hi,
I am wondering if scaled MD (in Amber 14) is required to be performed in
NVT ensemble.
I have come across a few papers, all of which have mentioned NVT for
production scaled MD. On the other hand, the conventional (or standard) MD
and even the accelerated MD simulations seem to be frequently performed in
NPT ensemble.
Is there any specific reason for not using NPT for scaeld MD?
regards,
Harsh
-------------
Harshavardhan Khare,
Dept. of Physics,
Indian Institute of Science,
Bangalore
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Received on Thu Aug 18 2016 - 23:30:03 PDT
