[gmx-users] Simulation box explodes

[Robson Peguin]

Hi Gromacs Users,

I'm trying to simulate an interface in Gromacs composed by water and
hydrofluoroalkane (HFA). However, during the energy minimization, my
simulation box explodes from the hydrofluoroalkane side. I tried a couple of
things, such as: decrease LJ parameters (HFA), decrease atomic charges
(HFA), decrease temperature, increase the molecular weight of the H atom,
decrease time step, run in NPT & NVT... However, I wasn't able to solve the
problem. If you someone has any suggestions, they are more than welcome.

Thank you very much

Robson Peguin

--
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/ <http://chem1.eng.wayne.edu/%7Esdr/>


--
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/
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