AMBER Archive (2007)

Subject: Re: AMBER: Problem with PCSHIFT module

From: Edoardo Saccenti (saccenti_at_cerm.unifi.it)
Date: Tue Apr 03 2007 - 03:08:38 CDT

Thanks for the reply!
The only thing I can change is the number of protons, being the others
variables "mandatory" to run the script. In the meanwhile I did fix
minor bug in my PCS file (actually nmpcm is CE and nme is 1) but this
seems not to be the problem.

I will re-format my PCS files leaving the first column blank and I will
let you know.

I tried also to give a look to the pcs module Fortran code and the
problem seems to happen when amber try to read the PCS file.

I will keep you updated

Many Thanks
Edoardo

On Sat, 2007-03-31 at 21:13 -0700, David A. Case wrote:
> 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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-- 
************************
Dott. Edoardo Saccenti
CERM - Magnetic Resonance Center
University of Florence
Via Luigi Sacconi, 6
50019 Sesto Fiorentino (Florence) - Italy
tel. +39055 4574281 -
e-mail: saccenti_at_cerm.unifi.it
web   : http://www.cerm.unifi.it

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