[gmx-users] IMPORTANT

Anik Sen anik.sen at kemi.uu.se
Fri Nov 14 12:31:45 CET 2014

         I am using gromacs 4.5 version, and i wanted to incorporate a file in the residue. its just a small molecule, h2o2.
I had to change the four files in the amber03 forcefield which i was using.
atomtypes.atp, ffbonded.itp, ffnonbonded.itp and incorporate a file at the .rtp.

Now atomtypes and .rtp file was done with no problem.
For ffnonbonded, i had the sigma and epsilon and so it was done.
For ffbonded.itp;
in the bond types there is are two terms b0 and kb, which i have changed.
in the angle types thers is the theta as th0 and another term 'cth'. What is this 'cth' and its unit.
For dihedral types what are kd and pn and there units?

I want to know what these terms represent not the value.

Thanking you

*** STK-14 Uppsala *** https://sites.google.com/site/stkmuu14/
Dr. Anik Sen,
Post Doctoral Fellow,
Ångströmlaboratoriet- Uppsala Universitet
Box 538
SE-751 21 Uppsala
Phone no:- +46-722781705

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