Re: [AMBER] constant pressure

From: kirtana S <>
Date: Sun, 4 Dec 2011 15:21:13 -0500

I attached the output files in my earlier reply. My molecule is somewaht
similar to plastocyanin as discussed in AMBER tutorial 4 instead of copper
I have a K+ ion (non -bonded interaction with monomer) , I have non bonded
parameters in my frcmod file while I construct the solvated box .
 Is my error related to this intitial structure , I require to have a non
bonded ion, how can I work with this in the input files while running MD.


On Sun, Dec 4, 2011 at 3:02 PM, Bill Ross <> wrote:

> > equilibration at 50K at constant
> > volume and then I turn on constant pressure equilibration
> Did you jump the temperature or change the time step between
> the two? I suggest pasting in all your mdin files to the response.
> Bill
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Received on Sun Dec 04 2011 - 12:30:04 PST
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