[gmx-developers] turn on pdb output after every step.

Roland Schulz roland at utk.edu
Tue Jan 15 05:29:09 CET 2013


why does it need to be PDB? Why not just writing it out as TRR or XTC and
then converting it afterwords (trjconv -split)?
If you really want to change the code look at write_traj in stat.c.


On Mon, Jan 14, 2013 at 10:36 PM, santhosh <mesanthu at gmail.com> wrote:

> 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
> Santhosh
> Original post in gmx-users:
> Hello
> 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
> crashed).
> http://gromacs.5086.n6.nabble.com/turn-off-pdb-output-td4417229.html#a4417301
> 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?
> Thanks
> Santhosh
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