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Topology file for dichloromethane
#34682 01/03/15 04:40 AM
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akshay Offline OP
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Hello

I want to simulate an amino acid in dichloromethane as solvent. can anyone provide me the charmm topology and parameter files for dichloromethane.

Thanks
Akshay Bhatnagar
PhD student
BITS Pilani Hyderabad Campus
India

Re: Topology file for dichloromethane
akshay #34683 01/03/15 11:58 PM
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rmv Online Content
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The distributed CGenFF files have 1,1-dichloroethane, so it seems reasonable to expect that a decent initial model might be provided by the ParamChem site (described here in this very forum).

You should test the model by evaluating the properties from some pure solvent simulations. You may need to spend some time locating good target data; typical properties used for this are density, isothermal compressiblity, and radial distribution functions.


Rick Venable
computational chemist


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