Hi,
What is the units for dihedral reastaints used in FFGMX?
What confused me:
/usr/share/gromacs/top/ffgmxbon.itp:
C O 2 0.000 167.360
C OM 2 0.000 167.360
C NT 2 0.000 167.360
x2top -h:
-kb real 400000 Bonded force constant (kJ/mol/nm^2)
-kt real 400 Angle force constant (kJ/mol/rad^2)
(!!!) -kp real 5 Dihedral angle force constant (kJ/mol/rad^2)
Why so big difference between the default value for x2top and the
usual values listed in ffgmxbon.itp? At the same time, constants for
bonds and angles are very close in both places.
Thanks.
--
Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svobody sq.,4, Kharkiv 61077, Ukraine
email: [EMAIL PROTECTED]
skype: vvchaban
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