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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Received on Thu Sep 28 2017 - 05:00:02 PDT
