Quoting manual-3.3 page 58
"Note that in the input in topology files, angles are given in degrees
and force constants in kJ/mol/rad2."
I assume here that force constants refers to dihre_fc. However, although the test
PMF's that I have generated for the alanine dipeptide have the correct shape, the
WHAM-PMF magnitudes that are too large by a factor of 10-20.
Please describe the test that you ran.
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
