Merge pull request #445 from Pakketeretet2/extract_for_bond

Extract for bond
This commit is contained in:
sjplimp
2017-04-11 08:27:31 -06:00
committed by GitHub
7 changed files with 168 additions and 6 deletions

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@ -22,6 +22,11 @@ attribute = {pair} or {kspace} or {atom} :l
pparam = parameter to adapt over time
I,J = type pair(s) to set parameter for
v_name = variable with name that calculates value of pparam
{bond} args = bstyle bparam I v_name
bstyle = bond style name, e.g. harmonic
bparam = parameter to adapt over time
I = type bond to set parameter for
v_name = variable with name that calculates value of bparam
{kspace} arg = v_name
v_name = variable with name that calculates scale factor on K-space terms
{atom} args = aparam v_name
@ -42,7 +47,10 @@ keyword = {scale} or {reset} :l
fix 1 all adapt 1 pair soft a 1 1 v_prefactor
fix 1 all adapt 1 pair soft a 2* 3 v_prefactor
fix 1 all adapt 1 pair lj/cut epsilon * * v_scale1 coul/cut scale 3 3 v_scale2 scale yes reset yes
fix 1 all adapt 10 atom diameter v_size :pre
fix 1 all adapt 10 atom diameter v_size
variable ramp_up equal "ramp(0.01,0.5)"
fix stretch all adapt 1 bond harmonic r0 1 v_ramp_up :pre
[Description:]
@ -192,6 +200,19 @@ fix 1 all adapt 1 pair soft a * * v_prefactor :pre
:line
The {bond} keyword uses the specified variable to change the value of
a bond coefficient over time, very similar to how the {pair} keyword
operates. The only difference is that now a bond coefficient for a
given bond type is adapted.
Currently {bond} does not support bond_style hybrid nor bond_style
hybrid/overlay as bond styles. The only bonds that currently are
working with fix_adapt are
"harmonic"_bond_harmonic.html: k,r0: type bonds :tb(c=3,s=:)
:line
The {kspace} keyword used the specified variable as a scale factor on
the energy, forces, virial calculated by whatever K-Space solver is
defined by the "kspace_style"_kspace_style.html command. If the