AMBER Archive (2009)

Subject: Re: [AMBER] Question on REST and VALUE1 keywords

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Tue Jul 28 2009 - 16:14:20 CDT

this section is only needed if you want to change the restraint weight over
time.

On Tue, Jul 28, 2009 at 5:06 PM, <hwu_at_clarku.edu> wrote:

> Hi,
>
> I want to run a simple restraint minimization and the input is as follow:
> --------------
> &cntrl
> maxcyc=1000,
> imin=1,
> ntmin=1,
> ncyc=50,
> cut=15,
> rgbmax=15,
> ntb=2,
> ntp=1,
> igb=0,
> ntpr=100,
> nmropt=1,
> &end
> #
> &wt type='REST', istep1=0, istep2=0, value1=1000.0, value2=1000.0, &end
> &wt type='END', &end
> DISANG=figure-4a.ang_rst
> ---------------
> My question is, in this case, what is the physical meaning of VALUE1 and
> VALUE2? What is the unit of the value given?
>
> Thanks,
> Howard
>
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