#17 Output files (mol_Dynamics)

[Burkhard Schmidt]

mol_Dynamics and mol_MonteCarlo should have switches for output of formatted files (pos...xyz und vel...xyz) (or equivalent gro, dcd, ... -files) and/or for output of unformatted MATLAB binary files (containing e.g. the whole structure 'dynamics' (mds...mat)

[Burkhard Schmidt]

• Description has changed:

Diff:

--- old
+++ new
@@ -1 +1 @@
-mol_dyn (and similar programs in the future) should have switches for output of formatted files (pos... und vel...) and/or for output of unformatted MATLAB binary files (containing e.g. the whole structure 'dynamics'
+mol_dyn (and similar programs in the future) should have switches for output of formatted files (pos...xyz und vel...xyz) and/or for output of unformatted MATLAB binary files (containing e.g. the whole structure 'dynamics' (mds...mat)

[Burkhard Schmidt]

possible input could be as follows

dynamics.save.frequency = 100
dynamics.save.pos = true;
dynamics.save.vel = true;
dynamics.save.mds = true;

[Burkhard Schmidt]

Write potential energy, kinetic energy, temperature etc to data file. Formats: .edr (Gromacs) or .ener (CP2K) or what else?!?

[Burkhard Schmidt]

Write forces to data file. To be used in MetaStable analysis (to compare against effect of internal centrifugal forces on radii of gyration).

[Burkhard Schmidt]

Also to be considered: gro as alternative to xyz. Advantage would be specification of simulation box!

[Burkhard Schmidt]

• Description has changed:

Diff:

--- old
+++ new
@@ -1 +1 @@
-mol_Dynamics (and similar programs in the future) should have switches for output of formatted files (pos...xyz und vel...xyz) and/or for output of unformatted MATLAB binary files (containing e.g. the whole structure 'dynamics' (mds...mat)
+mol_Dynamics and mol_MonteCarlo should have switches for output of formatted files (pos...xyz und vel...xyz) and/or for output of unformatted MATLAB binary files (containing e.g. the whole structure 'dynamics' (mds...mat)

• Milestone: Version 1.0 --> Version 2.0

[Burkhard Schmidt]

• Description has changed:

Diff:

--- old
+++ new
@@ -1 +1 @@
-mol_Dynamics and mol_MonteCarlo should have switches for output of formatted files (pos...xyz und vel...xyz) and/or for output of unformatted MATLAB binary files (containing e.g. the whole structure 'dynamics' (mds...mat)
+mol_Dynamics and mol_MonteCarlo should have switches for output of formatted files (pos...xyz und vel...xyz) (or equivalent gro, dcd, ... -files) and/or for output of unformatted MATLAB binary files (containing e.g. the whole structure 'dynamics' (mds...mat)