<div dir="ltr">Hi,<div><br></div><div style>why does it need to be PDB? Why not just writing it out as TRR or XTC and then converting it afterwords (trjconv -split)? </div><div style>If you really want to change the code look at write_traj in stat.c.</div>
<div style><br></div><div style>Roland </div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Jan 14, 2013 at 10:36 PM, santhosh <span dir="ltr"><<a href="mailto:mesanthu@gmail.com" target="_blank">mesanthu@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">This is a cross-post from gmx-users list, as per Justin's reply, this<br>
requires a code change. I want to ask for some pointers or hints on any<br>
utility function which writes the current configuration out and a place to<br>
include that call to utility function.<br>
<br>
I intend to debug md.c tomorrow, any specific function that I should<br>
concentrate on would be immense help. Thanks<br>
Santhosh<br>
Original post in gmx-users:<br>
<br>
Hello<br>
<br>
For some reasons, I want to output pdb file output after every step of the<br>
MD run. After searching the forum, I found that Gromacs does that only in<br>
some circumstances(like when the system is about to crash or already<br>
crashed).<br>
<a href="http://gromacs.5086.n6.nabble.com/turn-off-pdb-output-td4417229.html#a4417301" target="_blank">http://gromacs.5086.n6.nabble.com/turn-off-pdb-output-td4417229.html#a4417301</a><br>
<br>
Is there a way I could have a control on that by changing a flag and can I<br>
write only the protein part ignoring the solvent?<br>
Thanks<br>
Santhosh<br>
<br>
<br>
<br>
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