Loading MD trajectory with mdload
Posted: Mon Feb 01, 2021 10:02 am
Hi,
I want to try out cardamom to simulate an EPR spectrum from an MD simulation.
However when using mdload() I get an error
TrajFile = 'T0EZ.DCD';
TopFile = 'topol.psf';
Info.ResName = 'AS8';
Info.SegName = 'MAIN';
Info.LabelName = 'TOAC';
MD = mdload(TrajFile,TopFile,Info);
Using default atom names for label TOAC.
-- extracting data from MD trajectory files -----------------------------------------
trajectory 1
Iteration 1/1 1.6 it/s estimated time left: 00:00
Calculating label frames...
Unable to perform assignment because the size of the left side is 5002-by-3 and the size of the right side is 5002-by-3-by-0.
Error in mdload
Error in Untitled (line 10)
MD = mdload(TrajFile,TopFile,Info,Opt);
What can I do to fix this?
Thanks!