[gmx-users] Energy Minimization Problem

[Robson P. S. Peguin]

Hi everybody,

I'm trying to simulate an interfacial system using Gromacs. My simulation box has water in one side and hydrofluorocarbon in the other side. This system was successfully tested using DL-POLY simulation package  previously. Also, the box containing pure hydrofluorocarbon worked fine using Gromacs. However, when I try an energy minimization simulation with the interfacial system, after a couple of steps (~400), the geometry of the hydrofluorocarbon changes. I mean, the molecules begin to lose bonds or atoms. It didn't collapse the box yet, but I can see from a visualization package that the molecules are distorted. I tried to decrease the timestep unsuccessfully. If you have any suggestions, I'll be happy to know them.

thanks

Robson

--
Robson Peguin, PhD Student
Wayne State University, ChE
Detroit - MI, 48201 - USA
2015 MEB, (313) 577-1416
2348 ENG, (313) 577-5765
Fax: (313) 577-3810
e-mail: robson_peguin at wayne.edu
http://chem1.eng.wayne.edu/~sdr/
_________________________________________________
Robson P. S. Peguin, PhD Student
Wayne State University
Department of Chemical Engineering and Materials Science
Detroit - MI, 48201 - USA
2015 MBE, phone: (313) 577-1416
2348 ENG, phone: (313) 577-5765
Fax: (313)577-3810
e-mail: robson_peguin at wayne.edu
http://chem1.eng.wayne.edu/~sdr/