Daniel R. Roe
Daniel R. Roe
Just to clarify, this can be done via cpptraj using the `previous` keyword for the `rmsd` command (in conjunction with the `perres` etc keywords).
For the sake of troubleshooting, can you try to run this with cpptraj? E.g. ``` cpptraj -p complex0.prm7 -y complex0.rst7 -x complex0.rst7 ``` or using the input ``` parm complex0.prm7...
@tuckerburgin I also cannot reproduce the issue with your files. What version of cpptraj are you using? If possible, can you try the latest GitHub version (6.6.1) and see if...
> if not using multi, all the files will be appended into a single file (I guess). So for cpptraj, Amber restart files do not have the `multi` option, because...
> I have numeric residue names and I think it's causing problems using masks. Is there a way around this? The way you would do it with cpptraj (the backend...
@markperri if the topology isn't too big can you attach it here so we can test with it? Thanks.
@andysim OK, I'm not as experienced in the code coverage area - seems like it's failing because I added an extra check to make sure the signed vars aren't negative...
> Checking HDF5: Checking for bundled HDF5: Should CPPTRAJ attempt to build its own hdf5? {y|n}: n This is expected behavior. Since HDF5 is enabled by default, if you don't...
@hainm I forgot to mention that I changed some of the error messages in #1019 - let me know if they are clearer now.
> The goal is to write out vector data in a pseudo-trajectory format that can be overlaid on the all atom trajectory for easy visualization. This is a good idea,...