X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=blobdiff_plain;f=docs%2Fuser-guide%2Fmdrun-features.rst;h=36fb27c26b52d643041c04509ce37b0bf6e9ad2d;hb=c08f182ee84658666f9f34fa4c75bbf1be04ccc4;hp=e8724511c97483cb75600d8c7174accef5af4373;hpb=10a5f4c1192f1b5e7aa59ed4962f7e2d7d5d4c24;p=alexxy%2Fgromacs.git diff --git a/docs/user-guide/mdrun-features.rst b/docs/user-guide/mdrun-features.rst index e8724511c9..36fb27c26b 100644 --- a/docs/user-guide/mdrun-features.rst +++ b/docs/user-guide/mdrun-features.rst @@ -18,10 +18,10 @@ subsets of the molecular system (see :ref:`gmx convert-tpr` and :ref:`gmx trjconv`). It is easier to do a correct "single-point" energy evaluation with this feature than a 0-step simulation. -Neighbour searching is normally performed for every frame in the +Neighbor searching is normally performed for every frame in the trajectory, since :ref:`gmx mdrun` can no longer assume anything about how the structures were generated. If :mdp:`nstlist` is zero, then only one -neighbour list will be constructed. Naturally, no update or constraint +neighbor list will be constructed. Naturally, no update or constraint algorithms are ever used. Running a simulation in reproducible mode @@ -129,7 +129,7 @@ Normally, the length of an MD simulation is best managed through the more control is useful. `mdrun -nsteps 100` overrides the [.mdp] file and executes 100 steps. `mdrun -maxh 2.5` will terminate the simulation shortly before 2.5 hours elapse, which can be useful when -running under cluster queues (as long as the queueing system does not +running under cluster queues (as long as the queuing system does not ever suspend the simulation). Running a membrane protein embedding simulation @@ -143,7 +143,7 @@ long time in a previous simulation. In theory that could be accomplished with a procedure similar to genbox, but since lipids are much larger than water molecules it will lead to a large vacuum layer between the protein and membrane if we remove all molecules where any atom is -overlapping. Instead, this module works by first artifically shrinking +overlapping. Instead, this module works by first artificially shrinking the protein in the xy-plane, then it removes lipids that overlap with a much smaller core, after which we gradually push the protein atoms back to their initial positions, while using normal dynamics for the @@ -152,7 +152,7 @@ rest of the system so lipids adapt to the protein. To use membrane embedding, start by building a lipid bilayer that is just-so-slightly larger in the xy-plane than what you expect to need in the end, and make sure you have enough water outside the membrane -to accomodate globular domains. Place the protein in the same coordinate +to accommodate globular domains. Place the protein in the same coordinate file (and topology) as your lipid bilayer, and make sure it is in the orientation and position you want right in the middle of the bilayer.