Hi
did you try to read the manual or run the calculation ?
I would do that before asking the list....
adrian
________________________________________
From: Sajeewa Pemasinghe [sajeewasp.gmail.com]
Sent: Wednesday, November 07, 2012 1:59 AM
To: AMBER Mailing List
Subject: [AMBER] Umbrella sampling with pmemd
Hi all,
I am going to do umbrella sampling. My restraints are of the form
&rst iat=15360,15377, r1=0.0, r2=11.8, r3=11.8, r4=100.0, rk2 = 30.0, rk3
= 30.0, /
where r2/r3 have been specified as the Cartesian distance between the two
atoms specified by iat. Does PMEMD support umbrella sampling with this kind
of constraints?
Thank you
Sajeewa Dewage
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Received on Tue Nov 06 2012 - 23:30:02 PST
