AMBER Archive (2007)

Subject: Re: AMBER: remd/rdc's

From: David A. Case (case_at_scripps.edu)
Date: Thu Jun 28 2007 - 10:37:44 CDT

On Mon, Jun 25, 2007, McElheny, Dan wrote:
>
> so in a typical input file we might have:
>
> &wt type='REST', istep1=0, istep2=1000, value1=0.1, value2=1.0, &end
> &wt type='END' &end
>
> LISTOUT=POUT
> DISANG=RST.angle
> DIPOLE=RST.dip
>
> where i believe all the force constants in the RST.angle are weighted
> by 0.1 to 1.0.
>
> however, the RST.dip has a fixed weight eg)
>
> &align
> ndip= 373, dwt= 78*1.0, 77*1.0, 78*1.0, 78*1.0, 62*1.0,
> s11= -4.236, s12= 56.860, s13= -34.696, s22= -27.361, s23= -12.867,
> gigj= 78*-3.1631, 77*1.9735, 78*-0.7955, 78*7.8467, 62*-0.7955,
> dij= 78*1.041, 77*1.525, 78*1.329, 78*2.052, 62*1.460,
> dcut= -1.0, freezemol= .false.,
> id(1)=20, jd(1)=19, dobsl(1)=-2.13, dobsu(1)=-2.13,
>
>
> so would it be possible to allow for step by step weight changes to dwt
> above? thanks. dan

That functionality is not in the code right now; I'll try to add it and send
you a patch.

...regards...dave 

-- 

==================================================================
David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  skype:                 dacase
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
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