[gmx-users] settle for other solvents

Erik Lindahl 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 
>> 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.

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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