[gmx-developers] A mistake in the user-manual for langevian dynamics
Jinglong Zhu
z19900806jl at sina.com
Thu May 19 18:36:02 CEST 2016
Hey guys,
I found a small mistake in the user-manual.
For version 2016, in the chapter "Stochastic Dynamics", in formula (3.115). In stead of (1-\alpha^2), it should be (1-(1-\alpha)^2). Otherwise as \alpha goes to zero, the scheme wouldn't converge to the leap-frog scheme.
I also checked the code(file update.c), it is correct. I just want to report this in case someone take the formula from the manual and make further mistakes.
Best regards,Jinglong--------------------------------
Jinglong
Zhu
PhD Candidate in
Computational
Mathematics
School of
Mathematical
Sciences
Peking University
Beijing,100871
P.R.China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20160519/b4ffab7b/attachment.html>
More information about the gromacs.org_gmx-developers
mailing list