AMBER Archive (2003)

Subject: profec

From: Michael Trieb (Michael.Trieb_at_uibk.ac.at)
Date: Mon Mar 10 2003 - 08:46:40 CST

Dear Amber-users!

We encountered some problems when trying to run the profec module of Amber7.
In the mailing list we found similar questions but unfortunately no answers.
The command that we try to use is

cat *.crd |/usr/local/amber7/exe/profec_grid grid.in *.top *.crd
in analogy to the command in the user manual:
cat <traj> | profec_grid <in> <top> <crd> <ljp> <vdw> <esp> <obj> <sav>

The "grid.in" input file is as follows (according to the sample input
from the manual):
    &cntrl
     Rprobe=1.9080, Eprobe=0.1094,
     iAtomO=1, iAtomX=2, iAtomY=3,
     nGridX=15, nGridY=15, nGridZ=15,
     sGridX=0.50, sGridY=0.50, sGridZ=0.50,
     Xtrans=0.0, Ytrans=0.0, Ztrans=0.0,
     Temp=300.0, cutoff=8.0,
    &end
    include all
    exclude residueName xy

        
As far as we understand this command <ljp>, <vdw>,<esp>, <obj> and
<sav> are not necessary for input.
nevertheless we get the following error:

> 3 1
> makeGrid in top crd ljp vdw esp obj sav

Is there anybody familiar with the usage of profec and could give us a
hint where our problem is?
Any suggestions will be apreciated

Michael 

-- 
Mag. Michael Trieb
Universität Innsbruck
Institut für Allgemeine, Anorganische
und Theoretische Chemie
Innrain 52a
A-6020 Innsbruck
e-mail: michael.trieb_at_uibk.ac.at
Tel.: +43(0)512/507-5142