Hello everyone,
Is there a particular reason that Xplor-NIH scripts do not not use the
dihedral force field term (eg. flags include dihe end)? I realise that
we tend to use refinement against database potentials, and also that the
parameter files generally used are based on the CHARMM19 parameters.
I'm just curious as I tried to use the parallhdg5.3.pro/topallhdg5.3.pro
parameter files in Xplor-NIH to be consistent with an ARIA2.0/CNS run,
and use of the dihedral force field is recommended for this protocol.
Incidently, Xplor-NIH crashed with the following error upon reading the
parallhdg5.3.pro file:
%COPYST-ERR: ST2MAX too small. Check input file.
Offending string:" DIHEdral CH2E CH1E C O MULT
6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000
0.075 5 0.0000 0.03 "
with length= 133
Max allowed length of string= 132
I suppose this means that the DIHEdral entries in the parameter file are
too long. Is there a way around this? Does anyone think it's worth
trying anyway?
I hope everyone had a refreshing break,
Best regards,
Haydyn
--
Haydyn Mertens
Department of Biochemistry
University of Melbourne
Australia
