[AMBER] Distance Restraint using COM for Umbrella Sampling

From: Suchetana Gupta <tutulg.gmail.com>
Date: Tue, 29 Aug 2017 18:26:49 +0530

Dear Amber users
I want to perform umbrella sampling on my protein of interest. What will be
the format for specifying the COM of certain residues (say I want to apply
restraint on residues x to y)? I realised that I can manually write all the
atom numbers using iat and igr, but is there any existing format to do it
automatically? Also, is it true that the iat can read only upto 200 atoms
at a time?
Thanks in advance
Suchetana Gupta
IIT Madras
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Received on Tue Aug 29 2017 - 06:00:05 PDT
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