subject:"\[gmx\-users\] Using Charmm FF with implicit solvent on gromacs"

Re: [gmx-users] Using Charmm FF with implicit solvent on gromacs

2010-11-19 Thread Per Larsson

Hi! Currently it is not possible to use GBSW in Gromacs. As you noted, there are three GB-models available (Still,HCT,OBC), that can be run using plain cutoffs (or no cutoffs at all, using the optimized all-vs-all kernels). Currently there is unfortunately no work being done to extend the range

[gmx-users] Using Charmm FF with implicit solvent on gromacs

2010-11-18 Thread César Ávila

Dear all, I would like to know if anyone has experience on running simulations using the Charmm FF and implicit solvent model on gromacs. I have found that gromacs has three implementations for GB models - Still - Hawkins-Cramer-Truhlar (HCT) - Onufriev-Bashford-Case (OBC) The charmm FF

Re: [gmx-users] Using Charmm FF with implicit solvent on gromacs

2010-11-18 Thread Mark Abraham

On 19/11/2010 8:49 AM, César Ávila wrote: Dear all, I would like to know if anyone has experience on running simulations using the Charmm FF and implicit solvent model on gromacs. I have found that gromacs has three implementations for GB models * Still * Hawkins-Cramer-Truhlar (HCT)