[gmx-users] CONSTRAINED SIMULATIONS

[Giuseppe Pellicane]

Got it!

Ok, first lines:

# CONSTRAINT    3.0
# Component selection: 1 1 1
# nSkip 1
# Ref. Group 'protein_b'
# Nr. of pull groups 1
# Group 1 'protein_a'  Pos. 3.099513 2.982803 3.377482
#####
0.000000                -787.501479
0.002000                -271.159600
0.004000                -1147.351351
0.006000                -108.722797
0.008000                -97.813955
0.010000                58.592018
0.012000                428.034442
0.014000                1022.187858
0.016000                -60.867559
0.018000                334.483373
0.020000                1328.818408
0.022000                940.307012
0.024000                368.857413
0.026000                1680.598490
0.028000                857.879861
0.030000                362.426529
0.032000                1717.334105
0.034000                810.192387
0.036000                105.655760
0.038000                1048.031839
0.040000                484.148742
0.042000                1312.769160
0.044000                392.305403
0.046000                657.477186
0.048000                1044.452911
0.050000                -529.835976
0.052000                -1095.934393
0.054000                139.685674
0.056000                48.203666
0.058000                -414.626373
0.060000                -1248.120499
0.062000                -586.320212
0.064000                -1656.690229
0.066000                -534.997888


Last lines:

1499.962036             -388.880258
1499.964111             -1041.350388
1499.966064             -4.334934
1499.968018             -143.211905
1499.970093             -471.537546
1499.972046             -869.843672
1499.974121             515.680505
1499.976074             694.682750
1499.978027             856.824896
1499.980103             -675.209433
1499.982056             -617.824015
1499.984131             137.441313
1499.986084             1628.044837
1499.988037             907.738563
1499.990112             604.144941
1499.992065             2013.465537
1499.994019             890.140741
1499.996094             -158.400835
1499.998047             -77.586782
1500.000122             -58.386616

Cheers, Giuseppe

2010/1/24 <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.
>
>
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use thewww interface
> or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100124/15ecdc49/attachment.html>