Hi,
On Mon, May 21, 2012 at 3:23 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
> The TER cards should be added based on a traverse of the bond list rather
> than the ATOMS_PER_MOLECULE. Otherwise there are a substantial number of
Cpptraj in AT12 builds molecule information from bond info when
'molsearch' is specified before a 'parm' command (i.e. it ignores what
is in the prmtop). I plan on making this the default behavior in the
next release of cpptraj (this is the current behavior in the
development version). It also builds ATOMS_PER_MOLECULE whenever a
prmtop is modified (e.g. with a 'strip' command).
> So we either need to fix leap (volunteers?)
I call 'not it'.
-Dan
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Received on Mon May 21 2012 - 16:30:02 PDT
