On 5/6/12 11:11 PM, Debayan Chakraborty wrote:
Dear Justin,
The Jorgensen group have already published results for
aniline and DMA using the OPLS-AA parameters. I am using the charges from their
publication ( R. Rizzo and W.L.Jorgensen, J.Am.Chem.Soc., 1994, 121, 4827-4836).
Dear Justin,
The Jorgensen group have already published results for
aniline and DMA using the OPLS-AA parameters. I am using the charges from
their publication ( R. Rizzo and W.L.Jorgensen, J.Am.Chem.Soc., 1994, 121,
4827-4836). Even after several crosschecks I have not been able
On 5/6/12 11:42 AM, Debayan Chakraborty wrote:
Dear Colleagues,
I am trying to build a well equilibrated solvent box
of aniline and N,N dimethyl aniline using the OPLS-AA parameters. I have built
my topolgy files by closely following that given for 2-chloroaniline in
Dear Colleagues,
I am trying to build a well equilibrated solvent
box of aniline and N,N dimethyl aniline using the OPLS-AA parameters. I
have built my topolgy files by closely following that given for
2-chloroaniline in the molecule and liquids database of virualchemistry
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