[gmx-users] G96 alkane params
arloa at dqb.fcq.unc.edu.ar
Tue Jun 3 18:19:00 CEST 2003
I am trying to reproduce the simulations used to develop the G96 45A3 (new
When I perform the NVT simulations with a 0.8/1.4 cut-off, the resulting
pressure is to low. So I decided to use a 0.8/1.3 cut-off and then, the
calculated pressure, dHvap and Vol (in a different NPT simul) are exactly as
the published results for dodecane and for hexadecane.
Is it possible that the different neighbor searching algorithms implemented
in GMX and in Gromos are the responsable for this?
Grupo de Biofisica
Departamento de Quimica Biologica - CIQUIBIC.
Universidad Nacional de Cordoba.
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