[gmx-users] dcd to gro!
Nuno R. L. Ferreira
nunolf at ci.uc.pt
Tue May 20 12:58:01 CEST 2003
I've also tryed the trio convertion and when calculating g_rms or g_msd
gives the same error, a float point error.
Tryed the gmxdump tip of Erik, and the result was:
Floating point exception
So, maybe the .trr is not in good shape.
If you manage to resolve this problem please tell something to this list.
Have already talked with Trio developers (VMD team) about the .dcd/.trr file
convertion. Here's the answer:
<Thats interesting to know. There could be a number of reasons why
<this would happen. We aren't spending any effort maintaining Trio in
<its current form anymore, as we've been developing a new plugin-based
<system for VMD that should hopefully be able to be used with a text-based
<front end to replace the functionality provided by Trio. If you hear
<any specific comments back from the Gromacs people, please pass them on.
<If there's a bug in Trio, then we'll need to check to see if this bug
<exists in VMD, since the plugin code in VMD is loosely derived from the
<Gromacs file code in Trio.
Nuno Ricardo Santos Loureiro da Silva Ferreira
Grupo de Química Biológica
Departamento de Química
Faculdade de Ciências e Tecnologia
Universidade de Coimbra
Phone: +351 239 852080
Fax: +351 239 827703
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