Thank you Prof. David for your reply and sorry for the late response. So,
now, do I have to use the original traj.xtc or still I need to do least
square fitting w.r.t the C-alpha atom and removal of translation/rotational
motion?
Thanks,
Suman
On 31/10/17 20:56, Suman Das wrote:
> > Dear Gromacs
On 08/11/17 20:11, Suman Das wrote:
Thank you Prof. David for your reply and sorry for the late response. So,
now do I have to use the original traj.xtc or still I need to do least
square fitting w.r.t the C-alpha atom?
Thanks,
Suman
Neither. Please read my instructions carefully, you need to b
Thank you Prof. David for your reply and sorry for the late response. So,
now do I have to use the original traj.xtc or still I need to do least
square fitting w.r.t the C-alpha atom?
Thanks,
Suman
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Maili
On 31/10/17 20:56, Suman Das wrote:
Dear Gromacs Users,
I am trying to calculate static dielectric constant of Lysozymes using
gromacs version 4.6.7. I tried to follow the protocol used earlier by van
Gunsteren (J. Phys. Chem. 1993, 97, 2009-2014). I used PME for the
electrostatic interaction.
Dear Gromacs Users,
I am trying to calculate static dielectric constant of Lysozymes using
gromacs version 4.6.7. I tried to follow the protocol used earlier by van
Gunsteren (J. Phys. Chem. 1993, 97, 2009-2014). I used PME for the
electrostatic interaction. First, I converted the trajectory of p