I've done a quick search, but couldn't find anything. Is there a way to include shell scripting in ptraj script?
For example, lets say I want the radial distribution of all oxygen atoms around 5 ions, so far I have been doing:
trajin mytrajectory
radial myoutputfile1 0.1 10 .oxy1,.oxy2,.oxy3 .101
radial myoutputfile2 0.1 10 .oxy1,.oxy2,.oxy3 .102
radial myoutputfile3 0.1 10 .oxy1,.oxy2,.oxy3 .103
radial myoutputfile4 0.1 10 .oxy1,.oxy2,.oxy3 .104
radial myoutputfile5 0.1 10 .oxy1,.oxy2,.oxy3 .105
Is there a way to include scripting like
trajin mytrajectory
for ( i=1, i<6, i++)
radial myoutputfile_i 0.1 10 .oxy1,.oxy2,.oxy3 .10i
*******************************
Mohd Farid Ismail
Graduate Student
Dept. of Chemistry/Biochemistry
University of Oklahoma
Norman 73019
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Received on Tue Feb 28 2012 - 10:00:03 PST
