lorix wrote:
Hi everyone,
I am simulating proteins in water at the equilibrium.
I try to run new simulations with a short protein (deleting atoms from
the previous .gro file).
I understood that gromacs stores the atom velocities in the .gro file
but also in the .edr file!
I would like to use the atom velocities coming from the previous
simulation, but I need
to change number assigned to the atoms in the .top and in the .gro file.
Can I still use the velocities/energies from the previous .edr file?
If not, is there a way to feed the new .tpr file with the old
velocities/energies if the system is part of the system has changed?
tpbconv -n
thanks in advance
loris...
_______________________________________________
gmx-users mailing list [email protected]
http://www.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
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
_______________________________________________
gmx-users mailing list [email protected]
http://www.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
