[AMBER] How to extract one frame from a trajectory to use as input file for new MD run?

From: James Kress <jimkress_58.kressworks.org>
Date: Thu, 16 Nov 2017 21:25:53 -0500

Is there some part of the Amber documentation that shows how to extract a
single frame from a trajectory and then use that frame as the -c input for
another, new MD run?

I've tried

trajout frame1000.crd onlyframes 1000

to extract frame 1000 but the files I get are rejected when I use them in
the command:

sander -O -I input.in -o output.out -p prmtop.prmtop -c frame1000.crd

ERROR: Problem reading coordinates or velocities from frame1000.crd

I could not understand line 3 :
  42.500 38.645 31.170 42.986 37.880 30.854 44.290 38.130 31.455

Any assistance would be appreciated.


AMBER mailing list
Received on Thu Nov 16 2017 - 18:30:01 PST
Custom Search