What version of cpptraj are you using? Also, what are you using as
your input topology? Does it have charges?
-Dan
On Wed, Nov 22, 2017 at 11:04 AM, Thomas Evangelidis <tevang3.gmail.com> wrote:
> Hi,
>
> This question refers to Daniel Roe. I am doing some post-processing of
> ligand trajectories and I need to have all the frames into a .mol2 file. I
> currently write such a file from the trajectory like this:
>
> trajin complex.prod_GB.nc 50 100 1
> strip !:LIG
> trajout multiframe_lig.mol2 sybyltype
> go
> quit
>
> Is it possible cpptraj to write out the partial charges to the last column
> of the mol2 file? Currently, it writes 0.0 to all atoms. If not, could it
> be programmed easily and hopefully have it as a patch for AmberTools?
>
> Thanks,
> Thomas
>
>
> --
>
> ======================================================================
>
> Dr Thomas Evangelidis
>
> Post-doctoral Researcher
> CEITEC - Central European Institute of Technology
> Masaryk University
> Kamenice 5/A35/2S049,
> 62500 Brno, Czech Republic
>
> email: tevang.pharm.uoa.gr
>
> tevang3.gmail.com
>
>
> website: https://sites.google.com/site/thomasevangelidishomepage/
> _______________________________________________
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--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Wed Nov 22 2017 - 10:00:03 PST
