[gmx-users] G96 alkane params

Marcos Villarreal 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 
alkanes params).
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?

Marcos Villarreal
Grupo de Biofisica
Departamento de Quimica Biologica - CIQUIBIC.
Universidad Nacional de Cordoba.
Cordoba. Argentina.

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