Re: [gmx-users] Trifluoroethanol-Ethanol mixtures study

2011-01-04 Thread Mark Abraham
On 4/01/2011 9:55 PM, Marcelo Silva wrote: Thank you Mark, But in the case of trifluoroethanol: C(F) 0.53231 F -0.20571 F -0.20571 F -0.20571 C(H) 0.12632 H(C) 0.08252 H(C) 0.08252 O -0.63512 H

Re: [gmx-users] Trifluoroethanol-Ethanol mixtures study

2011-01-04 Thread Marcelo Silva
Thank you Mark, But in the case of trifluoroethanol: C(F) 0.53231 F -0.20571 F -0.20571 F -0.20571 C(H) 0.12632 H(C) 0.08252 H(C) 0.08252 O -0.63512 H0.42862 The total charge is zero,

Re: Re: [gmx-users] Trifluoroethanol-Ethanol mixtures study

2011-01-03 Thread wibke . sudholt
Dear Email Sender, Thank you very much for contacting me! Unfortunately, I am not available in the office at the moment and cannot respond to your email. I will be able to handle your request starting again Monday, January 10, 2011. For all questions about CloudBroker, please contact the compan

Re: [gmx-users] Trifluoroethanol-Ethanol mixtures study

2011-01-03 Thread Mark Abraham
On 4/01/2011 9:39 AM, Marcelo Silva wrote: Hi everybody, I am starting to simulate ethanol-trifluoroethanol mixtures with opls aa, but TFE is not defined in the opls rtp file, so I added a new entry. I would like to confirm if the way the charge groups are defined for ethanol are mantained fo