users-boun...@maillist.sys.kth.se] on behalf of Justin Lemkul
[jalem...@vt.edu]
Sent: 28 December 2014 19:57
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Umbrella sampling along a dihedral angle
On 12/27/14 1:50 PM, Nash, Anthony wrote:
> Hi Justin,
>
> I think I've shot myself in the foot and
acs.org_gmx-users-boun...@maillist.sys.kth.se
[gromacs.org_gmx-users-boun...@maillist.sys.kth.se] on behalf of Justin Lemkul
[jalem...@vt.edu]
Sent: 27 December 2014 14:49
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Umbrella sampling along a dihedral angle
On 12/26/14 6:11 PM, Nash, Anthony wr
gmx-us...@gromacs.org
Subject: Re: [gmx-users] Umbrella sampling along a dihedral angle
On 12/26/14 6:11 PM, Nash, Anthony wrote:
> Dear Gromacs community,
>
> Using enforced rotation potentials I have generated a really smooth rotation
> of my ligand the catalytic binding domain of my protein
g_gmx-users-boun...@maillist.sys.kth.se] on behalf of Justin Lemkul
[jalem...@vt.edu]
Sent: 27 December 2014 14:49
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Umbrella sampling along a dihedral angle
On 12/26/14 6:11 PM, Nash, Anthony wrote:
> Dear Gromacs community,
>
> Using enf
On 12/26/14 6:11 PM, Nash, Anthony wrote:
Dear Gromacs community,
Using enforced rotation potentials I have generated a really smooth rotation
of my ligand the catalytic binding domain of my protein. I then put together
a simple perl script to calculate the dihedral angle of four particular at
Dear Gromacs community,
Using enforced rotation potentials I have generated a really smooth rotation of
my ligand the catalytic binding domain of my protein. I then put together a
simple perl script to calculate the dihedral angle of four particular atoms at
each time step using g_angle. Taking
