AMBER Archive (2007)

Subject: AMBER: Problem with PCSHIFT module

From: Edoardo Saccenti (saccenti_at_cerm.unifi.it)
Date: Fri Mar 30 2007 - 05:20:37 CST

Dear All,
I'm trying to include pseudocontact shift as a constraint
for energy minimization. I followed the manual instructions
but I get the following error:

>> Pseudocontact shifts will be read from file: ../../NOE/amberpcs1.in
 namelist reports error reading &pcshf

I think the problem is in the file format but I'm unable to find
differences between my file and the example given in the manual.
any clue??

Many thanks
edoardo

This is my input file:
REM
&cntrl
 imin=1,
 maxcyc=18000, ncyc=200,
 scee=1.2,
 ntpr=100,
 ntwx=100,
 cut=10.0,
 nmropt=2,
 pencut=0.1,
 ntb=0,
/

&wt type='REST', istep1=0, istep2=1, value1=0.1,
           value2=1.0, /

&wt type='END' /
DISANG=../../NOE/NOE
PCSHIFT=../../NOE/amberpcs1.in
LISTOUT=POUT

>>> 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 

-- 
************************
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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