From: Michael Grabe (mgrabe_at_itsa.ucsf.edu)
Date: Thu Oct 27 2005 - 19:06:01 CDT
hi wei,
you need to use the PMF routine at the same time to make this work.
-michael
On Oct 27, 2005, at 2:56 PM, Wei Zhuang wrote:
> Hi,all:
>
> I was trying to run a restrained-dihedralangle simulation, I put this
> paragraph in the .conf:
>
> *****************************
> freeEnergy on
> freeEnergyConfig {
>
> urestraint {
>
> dihe (TRZ4,1,C) (TRZ4,2,N) ( TRZ4,2,CA) (TRZ4,2,C) barr=2000.0
> ref=-155.40
>
> }
>
> }
>
> ********************************
>
> the script went through with no problem, but when I checked the output
> pdb file, it seems like there is no constraint at all, could anybody
> give me some help about what is going on here?
>
> Wei
>
>
>
------------------------------------------------------------------------
--------------------------
Michael Grabe, Ph.D.
Post-doctoral Fellow
Howard Hughes Medical Institute
University of California, San Francisco
1550 4th Street GD482
San Francisco, CA 94143
mgrabe_at_itsa.ucsf.edu
tel: ++ 415.476.4021
http://itsa.ucsf.edu/~mgrabe
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