subject:"\[gmx\-users\] CHARMM and FEP calculations"

Re: [gmx-users] CHARMM and FEP calculations

2012-08-26 Thread Mark Abraham

On 24/08/2012 11:28 PM, Wright, Louise wrote: Hi I asked a similar question a year ago about implementing CMAP in FEP calculations for gromacs 4.5.4. At the time I could not get the simulation to run with CMAP as it came up with: Fatal error: Function type CMAP Dih. not implemented in ip_pert

[gmx-users] CHARMM and FEP calculations

2012-08-24 Thread Wright, Louise

Hi I asked a similar question a year ago about implementing CMAP in FEP calculations for gromacs 4.5.4. At the time I could not get the simulation to run with CMAP as it came up with: Fatal error: > Function type CMAP Dih. not implemented in ip_pert Helpfully, Mark suggested a modification to t