AMBER Archive (2007)

Subject: Re: AMBER: remd/rdc's

From: McElheny, Dan (dmcelh1_at_uic.edu)
Date: Mon Jun 25 2007 - 11:12:20 CDT

sure

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

On Sat, June 23, 2007 12:44 pm, David A. Case wrote:
> On Fri, Jun 22, 2007, McElheny, Dan wrote:
>>
>> anyway, is it possible to weight the rdc's in a manner
>> similar to noe's during each step?
>
> I'm not sure what "similar to noe's" means in this context. Can you be
> more
> specific about what you want?
>
> ..dac
>
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