Re: AMBER: Problem with PCSHIFT module

From: David A. Case <case.scripps.edu>
Date: Sat, 31 Mar 2007 21:13:12 -0700

On Fri, Mar 30, 2007, Edoardo Saccenti wrote:

> namelist reports error reading &pcshf
>
>
> >>> and this my pcs file
> &pcshf
> nprot=133,
> nme='CE ',
> nmpcm=1,
> optphi(1)=1.047,
> opttet(1)=-0.948,
> optomg(1)=-1.071,
> opta1(1)=559.189,
> opta2(1)=208.369,
> optkon=30,
> iprot(1)=1, obs(1)=0.000, wt(1)=1.000, tolpro(1)=0.150, mltpro(1)=1,
> iprot(2)=2, obs(2)=-0.020, wt(2)=1.000, tolpro(2)=0.150, mltpro(2)=1,
> iprot(3)=23, obs(3)=-0.030, wt(3)=1.000, tolpro(3)=0.150, mltpro(3)=1,
> iprot(4)=24, obs(4)=-0.020, wt(4)=1.000, tolpro(4)=0.150, mltpro(4)=1,
> .
> .
> .
> iprot(133)=1198, obs(133)=-0.030, wt(133)=1.000, tolpro(133)=0.150,
> mltpro(133)=1,
> &end

You'll probably have to work by trial and error, starting with a small
number of variables in the &pcshf namelist and adding lines until you get an
error. For starters, don't put anything in column 1: depending on the
namelist implementation of your compiler, that may not be legal.

...good luck...dac

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Received on Sun Apr 01 2007 - 06:08:06 PDT
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