VMD-L Mailing List

From: surya narayanan chandrasekaran (sonofsunsurya_at_gmail.com)
Date: Sun Sep 15 2013 - 13:27:53 CDT

Hi,

This really simple and probably silly question. when i was looking at the
psf file dihedral angle section its written the same order of dihedral atom
types as in parameter file before the dihedral datas are written from the
log file. but when i write my dihedrals from optimization the ordering in
par file changes. does this makes any difference are error. because I was
doing dihedral optimisation by part by part of the molecule. so whether
change in ordering of file type will endup with an error during
calculation. just wanted to know how namd reads the files?.. 

-- 
Suryanarayanan C
M.S Chemist