[gmx-developers] turn on pdb output after every step.
mesanthu at gmail.com
Tue Jan 15 04:36:56 CET 2013
This is a cross-post from gmx-users list, as per Justin's reply, this
requires a code change. I want to ask for some pointers or hints on any
utility function which writes the current configuration out and a place to
include that call to utility function.
I intend to debug md.c tomorrow, any specific function that I should
concentrate on would be immense help. Thanks
Original post in gmx-users:
For some reasons, I want to output pdb file output after every step of the
MD run. After searching the forum, I found that Gromacs does that only in
some circumstances(like when the system is about to crash or already
Is there a way I could have a control on that by changing a flag and can I
write only the protein part ignoring the solvent?
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