Chris,
On 1/23/07, Chris Neale <[EMAIL PROTECTED]> wrote:
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.
I am not sure what you mean by "Please describe the test you ran." Who?
Speaking for myself, I compute PMF's for rotating dihedral angles all
the time and my magnitudes are correct, with the units as stated (I
use our own WHAM implementation, so I can't vouch for whatever you're
using). Maybe you can elaborate? (To double-check, the units are
kJ/mol*rad^2.)
Thanks,
David
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