[gmx-users] Source Code for Lennard jones truncation schemes
Mark.Abraham at anu.edu.au
Mon May 2 01:12:48 CEST 2011
On 2/05/2011 6:31 AM, Apoorv Kalyankar wrote:
> I was wondering where can I find the source code where the different
> cut-off schemes (cut-off, shift, switch etc) for lennard jones
> interactions have been implemented.
See src/gmxlib/nonbonded/nb_kerneltype.h and files in
src/gmxlib/nonbonded/nb_kernel_c (especially nb_kernel010.c). The
non-plain-cutoff schemes are actually implemented with table lookups,
see src/mdlib/tables.c for their construction.
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