Re: [gmx-users] Adding ideal gases to a simulation

2010-06-04 Thread Micholas Smith
- Original Message - From: David van der Spoel Date: Friday, June 4, 2010 10:06 am Subject: Re: [gmx-users] Adding ideal gases to a simulation > On 2010-06-04 15.35, Micholas Smith wrote: > > Greetings Gromacs Gurus, > > > > I am running a set of simulations, and I

Re: [gmx-users] Adding ideal gases to a simulation

2010-06-04 Thread David van der Spoel
On 2010-06-04 15.35, Micholas Smith wrote: Greetings Gromacs Gurus, I am running a set of simulations, and I want to add Neon and Xenon to my system. I am running OPLS-AA and have found in the ffoplsaa.atp file that parameters for both Neon and Xenon exist. My question boils down to, can I tak

[gmx-users] Adding ideal gases to a simulation

2010-06-04 Thread Micholas Smith
Greetings Gromacs Gurus, I am running a set of simulations, and I want to add Neon and Xenon to my system. I am running OPLS-AA and have found in the ffoplsaa.atp file that parameters for both Neon and Xenon exist. My question boils down to, can I take the information from the ffoplsaa.atp, ffo