[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
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.
"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
| Tel: +61 3 9902 9376
| Fax: +61 3 9902 9500
| E-mail: Itamar.Kass at monash.edu
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