[gmx-users] DrudeFF topology transfer from CHARMM to GROMACS

Dear all, I would like to simulate cyclohexane using Drude FF in GROMACS. I've seen that the topology is already available in CHARMM-DrudeFF and I would like to transfer it to GROMACS. However, I don't know how to calculate the charge of Drude particle, which is required by topology in GROMACS. Do

Re: [gmx-users] DrudeFF topology transfer from CHARMM to GROMACS

On 5/31/17 7:06 AM, Tomasz Piskorz wrote: Dear all, I would like to simulate cyclohexane using Drude FF in GROMACS. I've seen that the topology is already available in CHARMM-DrudeFF and I would like to transfer it to GROMACS. However, I don't know how to calculate the charge of Drude particle

Re: [gmx-users] DrudeFF topology transfer from CHARMM to GROMACS

Thank you, Justin. That solves my problem. Best, Tomasz K. Piskorz On 31 May 2017 at 13:51, Justin Lemkul wrote: > > > On 5/31/17 7:06 AM, Tomasz Piskorz wrote: > >> Dear all, >> >> I would like to simulate cyclohexane using Drude FF in GROMACS. I've seen >> that the topology is already avail