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 <[email protected]> > 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 [email protected] > 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 [email protected]. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
-- gmx-users mailing list [email protected] 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 the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
