[gmx-users] (no subject)

David van der Spoel spoel at xray.bmc.uu.se
Thu Jan 2 21:32:16 CET 2003

On 2 Jan 2003 pqchen at eyou.com wrote:

>Dear David:
>NA   CW   CT  CT  1     0.000  9.814   1  180.000  -0.318   2	0.000  5.125  
>In the last leter you write:
>It looks superficially OK, but when you don't have V0 it is problematic.
>Of course it can be zero. Try plotting the potential if nothing else helps
>And how to plotting the potential?I can't understand clearly!and how the
>gromacs to translate the fourier form to the RB form?In the Boss 4.2 user
>manual,I can find the parameter of the opls-aa force field,but It only use the
>V1,V2,V3,and can't find the parameter of V0,How the gromacs get the parameter
>of Vo?
You can use xmgrace to plot functions or a spreadsheet program.
The gromacs manual specifies the relation between OPLS and RB dihedrals


More information about the gromacs.org_gmx-users mailing list