Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
tsoc
openmm
Commits
0df0cd8b
Commit
0df0cd8b
authored
Jun 11, 2009
by
Michael Sherman
Browse files
Fix some comments.
parent
acf79ffc
Changes
1
Show whitespace changes
Inline
Side-by-side
Showing
1 changed file
with
5 additions
and
4 deletions
+5
-4
examples/HelloSodiumChlorideInC.c
examples/HelloSodiumChlorideInC.c
+5
-4
No files found.
examples/HelloSodiumChlorideInC.c
View file @
0df0cd8b
...
...
@@ -171,15 +171,16 @@ struct MyOpenMMData_s {
* INITIALIZE OpenMM DATA STRUCTURES
* --------------------------------------------------------------------------
* We take these actions here:
* (1) Allocate a MyOpenMMData structure to hang on to OpenMM data structures
* (1) Load any available OpenMM plugins, e.g. Cuda and Brook.
* (2) Allocate a MyOpenMMData structure to hang on to OpenMM data structures
* in a manner which is opaque to the caller.
* (2) Allocate the OpenMM objects which persist from call to call.
* (3) Fill the OpenMM::System with the force field parameters we want to
* use and the particular set of atoms to be simulated.
* (4) Create an Integrator and a Context associating the Integrator with
* the System.
* (5) Select the OpenMM platform to be used.
* (6) Return the MyOpenMMData struct and the name of the Platform in use.
* (6) Return an opaque pointer to the MyOpenMMData struct and the name
* of the Platform in use.
*
* Note that this function must understand the calling MD code's molecule and
* force field data structures so will need to be customized for each MD code.
...
...
@@ -222,7 +223,7 @@ myInitializeOpenMM( const MyAtomInfo atoms[],
* (1) System needs to know the masses.
* (2) NonbondedForce needs charges,van der Waals properties (in MD units!).
* (3) GBSA needs charge, radius, and scale factor.
* (
3
) Collect default positions for initializing the simulation later. */
* (
4
) Collect default positions for initializing the simulation later. */
initialPosInNm
=
OpenMM_Vec3Array_create
(
0
);
for
(
n
=
0
;
*
atoms
[
n
].
pdb
;
++
n
)
{
const
MyAtomInfo
*
atom
=
&
atoms
[
n
];
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment