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

[Itamar Kass (Med)]

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,

Itamar

-- 


"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
============================================
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