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Allow analysis of binary trajectories. #1
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Hi Jacob, I am working on a next release with some improvements, this is a good idea that we decided to include on this release, as soon as I finish it I will publish here on Github. Regards, |
Hi Jacob,
If you can provide the small molecule or something similar, I can analyze
and tell you if its possible.
Thanks
…On Tue, Dec 4, 2018 at 7:57 PM Jacob Miner ***@***.***> wrote:
If I have a molecule that cannot have a .pqr, a small organic
(non-peptide) molecule for instance, is there any way that hpccs can
provide a CCS for such a case?
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Here is an example: HETATM 3550 C1 CLR A 402 -11.570 10.215 30.572 1.00 96.73 C |
Jacob, Do you have the file extension or description of each column? |
This is a .pdb file: |
Hi Jacob, H++ is a server that given a (PDB) structure file on input, H++ outputs the completed structure in several common formats (PDB, PQR, AMBER inpcrd/prmtop) and provides a set of tools for analysis of electrostatic-related molecular properties. For more information about H++ server see: http://biophysics.cs.vt.edu/. |
The current implementation uses the config.in file to determine how many ASCII inputs there are. This ultimately consumes a great deal of disk space when there are large sets of structures to analyze.
Is it possible to read from binary trajectories? For example, .xtc structural trajectories from GROMACS?
The code would need to include code like libgmxcpp (https://github.com/wesbarnett/libgmxcpp).
Is it possible that such libraries could be incorporated to allow .xtc or similar files to be read?
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