[gmx-users] force evaluation

Mark Abraham 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
>> 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.


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