[gmx-users] settle for other solvents

[David van der Spoel]

On Tue, 2003-02-18 at 08:41, Christoph Freudenberger wrote:
> Hi there,
> 
> Is it possible to use the settle procedure for other solvents than spc?
> CH2Cl2 should be possible (with a united CH2-group) because it has the
> symmetry like the water molecule.
> But what about linear molecules like Acetonitrile: Me-C=N?
> Or 4-atom models like DMSO?
>        Me
>       /
>    O=S
>       \
>        Me
> 
> Best regards?
Yes, check the topologies for e.g. TIP4P. If you define the Oxygen as a
dummy in DMSO it should work. Linear molecules won't work.

-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell & Mol. 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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