[gmx-users] cnvtop in GROMOS96

Ruben Martinez Buey ruben at akilonia.cib.csic.es
Sat Nov 23 02:45:30 CET 2002

Hi everybody,
Does anybody why GROMOS96 lead to this error when I try to run cnvtop,
where topology.g87 is a topology for GROMOS87 generated by PRODRG

This is the script:
rm -f fort.*
#---input units
ln -s     topology.g87              fort.40    # molecular topology

#----output units
ln -s     topology.g96              fort.20    # final coordinates

#---run the program

and this is the result of cnvtop.64:

 Scotty's CNVTOP Program!
 $Id: cnvtop.f,v 1.15 1996/10/10 16:43:15 wscott Exp $
 CNVTOP expects a binary GROMOS87 topology file on
 unit 40.
 It writes a GROMOS96 topology file to unit 20.
 ORDTOP: Error reading NRATT!

Thanks in advance,


Rubén Martínez-Buey. PhD student
Protein Function and Structure Dept. Lab. 352
Centro de Investigaciones Biológicas (CIB-CSIC)
C/ Velázquez, 144  28006  MADRID
Tlf: +34-91-561 18 00 ext. 4380

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