From 459d28678d7d67b1c0666a759a5132f3ef8febc2 Mon Sep 17 00:00:00 2001
From: sjplimp
Restrictions:
-Two features that are not yet implemented listed here, in case someone +
Features that are not yet implemented listed here, in case someone knows how they could be coded:
It is an error to use fix shake with minimization @@ -85,12 +85,13 @@ during a minimization by using stiff spring constants for the bonds and/or angles that would normally be constrained by the SHAKE algorithm.
-"Fix rigid" is also not supported by minimization. It is not an error -to have it defined, but the energy minimization will not keep the -defined body(s) rigid during the minimization. Note that if bonds, -angles, etc internal to a rigid body have been turned off (e.g. via -neigh_modify exclude), they will not contribute to -the potential energy which is probably not what is desired. +
Fix rigid is also not supported by minimization. It +is not an error to have it defined, but the energy minimization will +not keep the defined body(s) rigid during the minimization. Note that +if bonds, angles, etc internal to a rigid body have been turned off +(e.g. via neigh_modify exclude), they will not +contribute to the potential energy which is probably not what is +desired.
The volume of the simulation domain is not allowed to change during a minimzation. Ideally we would allow a fix such as npt to impose an diff --git a/doc/minimize.txt b/doc/minimize.txt index 74ffd1e5e5..0b3459a076 100644 --- a/doc/minimize.txt +++ b/doc/minimize.txt @@ -72,7 +72,7 @@ includes the energy change and convergence criteria information. [Restrictions:] -Two features that are not yet implemented listed here, in case someone +Features that are not yet implemented listed here, in case someone knows how they could be coded: It is an error to use "fix shake"_fix_shake.html with minimization @@ -82,12 +82,13 @@ during a minimization by using stiff spring constants for the bonds and/or angles that would normally be constrained by the SHAKE algorithm. -"Fix rigid" is also not supported by minimization. It is not an error -to have it defined, but the energy minimization will not keep the -defined body(s) rigid during the minimization. Note that if bonds, -angles, etc internal to a rigid body have been turned off (e.g. via -"neigh_modify exclude"_neigh_modify.html), they will not contribute to -the potential energy which is probably not what is desired. +"Fix rigid"_fix_rigid.html is also not supported by minimization. It +is not an error to have it defined, but the energy minimization will +not keep the defined body(s) rigid during the minimization. Note that +if bonds, angles, etc internal to a rigid body have been turned off +(e.g. via "neigh_modify exclude"_neigh_modify.html), they will not +contribute to the potential energy which is probably not what is +desired. The volume of the simulation domain is not allowed to change during a minimzation. Ideally we would allow a fix such as {npt} to impose an