[gmx-users] G96 alkane params

David spoel at xray.bmc.uu.se
Tue Jun 3 19:15:01 CEST 2003

On Tue, 2003-06-03 at 18:24, Marcos Villarreal wrote:
> Hello,
> 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?
To be sure you'd want to check *every* possible parameter, like nstlist
(should be 5 according to gromos), but first check all the energy terms.
Is the difference really in the LJ/Coulomb only?

> Saludos,
> 	Marcos
Groeten, David.
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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