Hi,
A question from a beginner:
I would like to know what the information in the V999??? files means and how its is correlated to the information given in the .log files. It seams to me that the tables in the V999??? files does not completely correspond to the 31 classes of the restraint violations table in the .log file. Is there a difference in the order of columns?? Fx. there is a zero for the LJ 6-12 potential, but in the V999?? file there are some numbers. The zero-values in the table are not matched by the empty columns in the V999?? files.
thanks for any help,
aldo
__________________________________________________________ aldo jongejan
Kluyver Laboratorium for Biotechnology
Technical University of Delft Julianalaan 67 tlf: +31 (0)15 2782336 2628 BC Delft fax: +31 (0)15 2782355 The Netherlands e-mail: aldo@dutsh15.tudelft.nl __________________________________________________________