Suman Chakrabarty wrote:
On Tue, Jan 6, 2009 at 2:29 PM, Florian Dommert
<[email protected]> wrote:
Finally it would be very interested in a possiblity to switch off the
vdw interactions easily. So far I used an appropiate topology files with C6
and
C12 set to zero. Is there an easier solution as using a table filled
with zeros ?
Zeroed tables will be considerably slower than zeroed parameters.
Depending on the way the force field is organized, you might create a
version of the force field files that zeroes out these parameters.
Another possibility might be to using the preprocessor mechanism to
define the VDW parameters only under some circumstances.
Mark
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