On Sun, Feb 09, 2014, Arjun Sharma wrote:
>
> There is no solvent in my system. It is a system of Ionomers with the
> lithium ions (Ionomer melt). I used several smaller library files to
> put together a PDB file (AddToBox program) and to make it a periodic
> system, I used setBox program to generate parmtop and crd file in the
> Xleap (parm99 for Li parameters and GAFF). I am unable to send those
> files to current email address due to the file size restrictions, is
> there an alternate email ID I can send it to ?
It's kind of hard to follow your emails, since the entire content of a digest
is included. Do you indeed have shake turned on (NTC=2)? Look at the
structure right before or after you have a crash: which atoms are close to
each other? (use the "checkoverlap" command in rdparm or cpptraj to find
these.)
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Feb 09 2014 - 14:30:02 PST
