Mark.Abraham at anu.edu.au
Tue Jul 14 08:58:05 CEST 2009
nikhil damle wrote:
> I am turning pbc =xyz as written in earlier correspondence. But in spite
> of this when i run g_rms after simulation, my initial structure itself
> shows ~1.5 nm rmsd.
So? You need to compare that with pre-simulation...
> So is it a problem at g_rms stage or it is the
> problem related to PBC and really the peptide is flying off ??
Try trjconv like my link suggested.
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