[gmx-users] CONSTRAINED SIMULATIONS

[chris.neale at utoronto.ca]

Dear Giuseppe:

  *** What I am looking for is raw  -pd pull.pdo data from the first run. ***

It looks like you did not define a name for -pd:

  mpiexec -n $NSLOTS mdrun_mpi -np 1 -v -s start_res.tpr -o output_res -c
output_conf -pi pull.ppa -pn mdgrp1.ndx -po pullout -pdo pullout1 *

so based on the -h info:

  -pd       pull.pdo  Output, Opt. Pull data output

I want to see pull.pdo

How about the first 100 lines and the last 20 lines.