Carsten
-Original Message-
From: Albert Solernou [mailto:a.soler...@leeds.ac.uk]
Sent: Wednesday, May 06, 2015 8:32 AM
To: pymol-users@lists.sourceforge.net
Subject: [PyMOL] RMS over a MD trajectory.
Hi,
I am trying to compute the RMS between a PDB file and a Gromacs
trajectory. I
: [PyMOL] RMS over a MD trajectory.
Thanks Thomas,
I was already printing k[i][3] (RMSD before refinement) instead of k[i][0]
(RMSD after refinement) but your cycles=0 looks cleaner.
Cheers,
Albert
On 05/06/2015 05:14 PM, Thomas Holder wrote:
Hi Albert,
Please pay attention to the difference between
-Original Message-
From: Albert Solernou [mailto:a.soler...@leeds.ac.uk]
Sent: Wednesday, May 06, 2015 8:32 AM
To: pymol-users@lists.sourceforge.net
Subject: [PyMOL] RMS over a MD trajectory.
Hi,
I am trying to compute the RMS between a PDB file and a Gromacs trajectory.
I can see
Hi,
I am trying to compute the RMS between a PDB file and a Gromacs
trajectory. I can see that align does things correctly when:
align trj, pdb1, mobile_state=1
i. e., when I align the first snapshot of the trajectory with the PDB
file. I also understand that PyMOL does compute the RMS along
.
The first value in the tuple i.e. rms[0] should be the RMS value.
HTH
Carsten
-Original Message-
From: Albert Solernou [mailto:a.soler...@leeds.ac.uk]
Sent: Wednesday, May 06, 2015 8:32 AM
To: pymol-users@lists.sourceforge.net
Subject: [PyMOL] RMS over a MD trajectory.
Hi,
I
-Original Message-
From: Albert Solernou [mailto:a.soler...@leeds.ac.uk]
Sent: Wednesday, May 06, 2015 8:32 AM
To: pymol-users@lists.sourceforge.net
Subject: [PyMOL] RMS over a MD trajectory.
Hi,
I am trying to compute the RMS between a PDB file and a Gromacs trajectory. I
can see that align
Message-
From: Albert Solernou [mailto:a.soler...@leeds.ac.uk]
Sent: Wednesday, May 06, 2015 8:32 AM
To: pymol-users@lists.sourceforge.net
Subject: [PyMOL] RMS over a MD trajectory.
Hi,
I am trying to compute the RMS between a PDB file and a Gromacs trajectory. I
can see that align does
