Re: [gmx-users] clarification of equation 4.65

Seems plausible, but someone would have to double-check the trig. Or make a test case where theta is 0, and then see whether C4 changes the potential in a rerun (should be minus) or not (not). Code's in src/kernel/convparm.c. Mark On Thu, Jun 27, 2013 at 8:46 PM, Christopher Neale wrote: > Dear

[gmx-users] clarification of equation 4.65

Dear Users: can anybody confirm that there is a mistake in equation 4.65 on page 82 of the manual for version 4.6.1? Specifically, I think that the final term should be C4*(1-cos(4*theta)) and not C4*(1+cos(4*theta)) where the difference is the sign of the cosine term ? Thank you, Chris. -- gm