Re: [gmx-users] Cyclohexane as a solvent

if you prepare a separate ITP for each solvent, you will save some nerves in the long term Dr. Vitaly V. Chaban On Thu, Jul 11, 2013 at 7:14 PM, Justin Lemkul wrote: > > > On 7/11/13 8:59 AM, Shima Arasteh wrote: > >> Dear all, >> >> I see cyclohexane parameters in top & par CGenFF files

Re: [gmx-users] Cyclohexane as a solvent

On 7/11/13 8:59 AM, Shima Arasteh wrote: Dear all, I see cyclohexane parameters in top & par CGenFF files. Would it be correct if I add this molecule to the rtp file in charmm and then use it as a solvent rather than for example water? The .rtp mechanism is generally used for building bloc