Re: [gmx-users] Where to stop with TM protein PMF calculations

Justin Lemkul [jalem...@vt.edu] Sent: 19 December 2012 13:23 To: Discussion list for GROMACS users Subject: Re: [gmx-users] Where to stop with TM protein PMF calculations On 12/19/12 4:12 AM, Nash, Anthony wrote: Good morning, A bit of a long one I am afraid. I am simulating a transmembrane dimer,

RE: [gmx-users] Where to stop with TM protein PMF calculations

thanks Anthony From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] on behalf of Justin Lemkul [jalem...@vt.edu] Sent: 19 December 2012 13:23 To: Discussion list for GROMACS users Subject: Re: [gmx-users] Where to stop with TM protein PMF calculations On 12/19/12 4:12 AM, Nash

Re: [gmx-users] Where to stop with TM protein PMF calculations

On 12/19/12 4:12 AM, Nash, Anthony wrote: Good morning, A bit of a long one I am afraid. I am simulating a transmembrane dimer, and calculating the association free energy through potential of mean force calculations as a function of interhelical distance. I have got very good umbrella cove

[gmx-users] Where to stop with TM protein PMF calculations

Good morning, A bit of a long one I am afraid. I am simulating a transmembrane dimer, and calculating the association free energy through potential of mean force calculations as a function of interhelical distance. I have got very good umbrella coverage along my reaction coordinate, however,