[gmx-users] opls Ryckaert-Bellemans parameters
fit_tone at 163.com
Wed Jun 22 13:55:31 CEST 2005
I wanted to change the opls torsion parameters into Ryckaert-Bellemans parameters in order to apply them also in gromacs. According to the manu, it can be done as follow:
C0 = V0 + V2 + 1/2 (V1 + V3)
C1 = 1/2(3V3 − V1)
C2 = −V2
C3 = −2V3
C4 = 0
C5 = 0
yet, the reference i get doesn't have the value of coefficient V0, so it was unable to achieve the change.So, my question how can i get the value of V0 ? Is it a determinate value or not.does somebody know this, please give some advice.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users