Re: [AMBER] Dynamics with R_OF_GYRATION

From: David A Case <>
Date: Wed, 8 Jan 2014 18:09:21 -0500

On Sat, Jan 04, 2014, Nihal Korkmaz wrote:
> I am trying to apply a radius of gyration constraint on my md
> simulations with langevin dynamics. But it is not working, it reads the
> mdin file however i do not see any output in regards to the restraint
> though.

Are you using sander or pmemd? Is there any indication in the output at
all that the "ncsu" restraints are being read? Check the examples in
$AMBERHOME/test/ncsu, and see if there are differences between what you
are doing and what the tests are doing. See if you can slowly morph the
test cases (which I assume are working) into the things you want.

Note: these are generic suggestions...I've never used a radius of gyration


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Received on Wed Jan 08 2014 - 15:30:02 PST
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