[gmx-users] lipid kit from Marrink!

Shang-Te Danny Hsu hsu at nmr.chem.uu.nl
Thu May 2 19:13:35 CEST 2002

> All the simulations in that paper were run with a prerelease version of 
> 3.0, and my group in Stockholm are using 3.1 for membrane simulations 
> with good results, so I can't imagine it's the program version.

I'll check carefully the mdp file statements for [grompp] and compare 
with Marrink's example. Some protocols that are different might affect 
the result and I did not really keep them identical, for instance:

; Method for doing electrostatics
	= generalized-reaction-field/Cut-off
Solvent_optimization 	= no/SOL
	= all-bonds/h-angles
			= my-setting/Marrink's-setting

I'll rereun them and compare again!


Shang-Te Danny HSU
Department of NMR Spectroscopy
Bijvoet Center for Biomolecular Research
Utrecht University
Padualaan 8, 3584 CH Utrecht, the Netherlands
phone: +31-30-2539931 | fax: +31-30-2537623
e-mail: hsu at nmr.chem.uu.nl

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