[gmx-users] problem with MD

Ruben Martinez Buey ruben at akilonia.cib.csic.es
Fri Jun 6 11:29:00 CEST 2003

Hi all,
I have a little problem with a MD simulation of protein-ligand in a water box
with GROMOS96 (43A1 ff).
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
steps in the trajectory, where you can see that residues 53-57 (in a loop) have
been split.
Any idea about what could be happenning?
Thanks in advance for your kind attention,
with best regards,


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

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