Gustavo Velardez wrote:
Hi all,
I ran a calculation using GROMACS 4.0.3 and this command line:
mpirun -np 8 mdrun_mpi -v -s $mol.tpr -pi $inp.ppa -pd $inp.pdo -po
pullout.ppa -pn index5000.ndx -g $mol.log > & $mol.out
I think everything is OK (it's working on GROMACS 3.3), but the pdo file has
NOT been generated. How can I generate it from tpr, trr ou xct output
files? Is there another option to get the pdo file?
The pull code has changed substantially between version 3.3.x and 4.0.x; upgrade
to 4.0.5 (to take advantage of several bug fixes), read the documentation and
revision history, and try again.
-Justin
Thanks a lot,
Gustavo
------ Dr. Gustavo Velardez Kemisk Institut Danmarks Tekniske Universitet
(DTU) Danmark
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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