Thanks Mark,
but your first answer didn't help me at all. I want to create pdb manually
which will work with gromacs pdb2gmx comand in order to get gro and top using
OPLS, and seeking for some clues. It doesn't matter if it is Hyperchem or JME
or MOL, I need a proper pdb which will be understandable to Gromacs.
I know that PRODGR is not compatible with OPLS, that's why I am asking how to
change gro and top to enable them to be compatible with OPLS
The same story and with beta files (with ff43a1.itp)
I'm trying to run MD using OPLS with my own molecule solved in the water, for
that I was trying to create mymolecule.itp database file, and in order to do so
I need to know how to describe corectly dihedrals (in OPLS standart)
what indicates? it's just simple logic if I use edited on Windows files to
produce new gro and updated top files on Unix, that indicates to me that cpp
have no errors in reading these files (may be I am wrong, because I do not know
how these files are processed during each of these precesses - like genbox and
editconf, probably it's different from grompp?).
number of molecules of whater in top x3+1(my molecule)xn(number of atoms in
that molec.)=total nr of atoms in gro file
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