AMBER Archive (2006)

Subject: AMBER: rms processing

From: A D (nkomli_at_gmail.com)
Date: Mon Mar 06 2006 - 18:21:01 CST

I'm trying to get the RMSd out of some mdcrd files. I'd previously
gotten it to work with the tutorial but I can't remember exactly how.
For providing an input file to ptraj I put the commands

trajin X.mdcrd
 rms first mass out X.rms time 0.1

in the X.rms file.

When I run
AMBERHOME/exe/ptraj /home/X/X/X.parm7 < /home/X/X/X.rms

it gives me some processing output on the screen and then terminates

WARNING in ptraj(): No input trajectories specified (trajin), aborting

the mdcrd and rms files are in the directory I'm working in...
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