Re: [gmx-users] Positive potential energies for Dimethyl Aniline and Aniline

2012-05-07 Thread Justin A. Lemkul
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).

Re: [gmx-users] Positive potential energies for Dimethyl Aniline and Aniline

2012-05-06 Thread Debayan Chakraborty
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

Re: [gmx-users] Positive potential energies for Dimethyl Aniline and Aniline

2012-05-06 Thread Justin A. Lemkul
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

[gmx-users] Positive potential energies for Dimethyl Aniline and Aniline

2012-05-06 Thread Debayan Chakraborty
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