[gmx-users] problem when calculating the solvation free energy of ARG in water using PME.

Itamar Kass (Med) itamar.kass at monash.edu
Wed Jan 12 11:31:51 CET 2011

Dear all,

I am trying to calculate the solvation free energy of ARG in water, using
GROMACS 4.0.7 (using TI).

I found that when I run the calculations on linux machines (I try few) it
run OK, but when I run the calculations on OSX it crashed in most lambda
points. I run the calculations using PME and RF, and the problem is
consisted only with PME. I also done the same thing for ALA and it works
fine. So I guess it has a connection to the charges.

 Any advices?

Best regards,



"In theory, there is no difference between theory and practice. But, in
practice, there is." - Jan L.A. van de Snepscheut

| Itamar Kass, Ph.D.
| Postdoctoral Research Fellow
| Department of Biochemistry and Molecular Biology
| Building 77 Clayton Campus
| Wellington Road
| Monash University,
| Victoria 3800
| Australia
| Tel: +61 3 9902 9376
| Fax: +61 3 9902 9500
| E-mail: Itamar.Kass at monash.edu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110112/0891d7e0/attachment.html>

More information about the gromacs.org_gmx-users mailing list