[gmx-users] force evaluation
Mark.Abraham at anu.edu.au
Tue Jan 6 14:13:00 CET 2009
Suman Chakrabarty wrote:
> On Tue, Jan 6, 2009 at 2:29 PM, Florian Dommert
> <dommert at fias.uni-frankfurt.de> 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
>> 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.
More information about the gromacs.org_gmx-users