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Hi all,
<br>I have a little problem with a MD simulation of protein-ligand in a
water box with GROMOS96 (43A1 ff).
<br>It works right until 350 pseconds, but then something strange happens.
I attach you a little piece of the alpha Carbon average structure of the
last
<br>steps in the trajectory, where you can see that residues 53-57 (in
a loop) have been split.
<br>Any idea about what could be happenning?
<br>Thanks in advance for your kind attention,
<br>with best regards,
<br>Ruben
<pre>--
___________________________________________
Rubén Martínez-Buey. PhD student
Protein Function and Structure Dept. Lab. 352
Centro de Investigaciones Biológicas (CIB-CSIC)
C/ Velázquez, 144, 28006 MADRID (SPAIN)
Tlf: +34-91-561 18 00 ext. 4380
Fax: +34-91-562 75 18</pre>
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