[gmx-users] settle for other solvents
lindahl at stanford.edu
Tue Feb 18 09:03:50 CET 2003
On Tuesday, Feb 18, 2003, at 02:58 US/Pacific, 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
>> 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?
>> 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.
Just a clarification since I just said it wasn't possible:
Massless dummies are definitely useful for this stuff, but this means
you are simulating a slightly different molecule; you will not get
(exactly) the same result as with the normal system with the additional
constrained bond condition. But it's worth testing!
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