Hi,
'moveanchor' for 'autoimage' was only recently implemented in cpptraj
and so is only available in the GitHub version:
https://github.com/Amber-MD/cpptraj
-Dan
On Thu, Sep 28, 2017 at 7:41 AM, waleed zalloum
<waleed_zalloum.yahoo.com> wrote:
> Dear Amber,
> I am trying to use the "moveanchor"option of the autoimage in cpptraj according to the post from Dan. I did the following:
> 1. cd /usr/local/amber14/AmberTools/src/cpptraj
> 1. ./configure -amberlib gnu
> 2. make install_local
> I had anew cpptraj excitable in the /usr/local/amber14/AmberTools/src/cpptraj/bin directory
> The autoimage input "autoimagecommand" file is:
> parm mix.top
> trajin MD1.nc 1 last 2
> autoimage moveanchorstrip :WAT,Cl-,Na+ outprefix strip
> rms first mass out rmsfit :1-19&!.H=
> trajout ../MD/analysis/imaged-all.nc netcdf
> I run the following command:
> /usr/local/amber14/AmberTools/src/cpptraj/bin/cpptraj < autoimagecommand
> I have got the following error:
> [autoimage moveanchor ]
> AUTOIMAGE: To box center based on center of mass, anchor is first molecule.
> Error: [autoimage] Not all arguments handled: [ moveanchor ]
> 1 errors encountered reading input.
> TIME: Total execution time: 0.0405 seconds.
> Could you please help me to solve this problem.
> Thank you, indeed
> Waleed
>
>
> ======================================== Waleed A. Zalloum, BSc, MSc, PhD, MRSC, ACSAssistant professor of medicinal chemistry and drug discovery- Structural biology American University of Madaba Amman-Jordan E-mail: waleed_zalloum.yahoo.com========================================
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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 Thu Sep 28 2017 - 09:30:06 PDT
