[gmx-users] itp file
hritz at tom.fos.su.se
Tue Feb 19 14:07:29 CET 2002
I found Your script and used it. It shows that in simulation are no L-J
parameters as well as no atom masses. They are not included in
newmolecule.itp file but I thought they will be included from ffgmx.itp
file on the base of atom types. Why then are atom types used when all
parameters are required?
The next things is that in my newmolecule.itp file type of function for
bonding and bending I have 1 and for dihedrals 1 or 2 but output of Your
script shows type 3 for all of them.
Have You some idea what problem it could be?
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