Dear Amber users,
I have just technical question regarding PARMCAL from Amber10.
If I need to calculate bond force constant between atoms A-B, program asks
me
for element type of atom A, B and on the end for the equilibrium lenght
of the bond A-B.
Here program tells:
----------------------------------------------------
Please input the bond length (a non-positive number
means to calculate it according to empirical rules
----------------------------------------------------
similarly if i want to use PARMCAL to compute angle force constant,
program ask me:
---------------------------------------------
Please input the bond angle (a non-positive number
means to calculate it according to empirical rules
---------------------------------------------
I suppose that sentence "according to empirical rules" refers on the
generalised
method used for parametrisation of MMFF 94 which is described in detail in
the article
"Development and Testing of a General Amber Force Field".
But my question is what algorithm is used (to calculate bond/angle force
constants) if I provide
to PARMCAL POSITIVE value of the bond length/angle ?
Thanks in advance for the information !
With best wishes
Marek
--
Tato zpráva byla vytvořena převratným poštovním klientem Opery:
http://www.opera.com/mail/
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu May 28 2009 - 01:09:30 PDT
