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tsoc
openmm
Commits
b202be8e
"plugins/vscode:/vscode.git/clone" did not exist on "a47300e6cc73ddf2592bf3ee56c93eb6c8a84861"
Commit
b202be8e
authored
Jun 10, 2009
by
Michael Sherman
Browse files
Change NaCl example to report at 50fs rather than 10fs.
parent
85280838
Changes
3
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3 changed files
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3 additions
and
3 deletions
+3
-3
examples/HelloSodiumChloride.cpp
examples/HelloSodiumChloride.cpp
+1
-1
examples/HelloSodiumChlorideInC.c
examples/HelloSodiumChlorideInC.c
+1
-1
examples/HelloSodiumChlorideInFortran.f90
examples/HelloSodiumChlorideInFortran.f90
+1
-1
No files found.
examples/HelloSodiumChloride.cpp
View file @
b202be8e
...
@@ -29,7 +29,7 @@ static const double SolventDielectric = 80.; // typical for water
...
@@ -29,7 +29,7 @@ static const double SolventDielectric = 80.; // typical for water
static
const
double
SoluteDielectric
=
2.
;
// typical for protein
static
const
double
SoluteDielectric
=
2.
;
// typical for protein
static
const
double
StepSizeInFs
=
2
;
// integration step size (fs)
static
const
double
StepSizeInFs
=
2
;
// integration step size (fs)
static
const
double
ReportIntervalInFs
=
1
0
;
// how often to issue PDB frame (fs)
static
const
double
ReportIntervalInFs
=
5
0
;
// how often to issue PDB frame (fs)
static
const
double
SimulationTimeInPs
=
100
;
// total simulation time (ps)
static
const
double
SimulationTimeInPs
=
100
;
// total simulation time (ps)
// Currently energy calculation is not available in the GPU kernels so asking
// Currently energy calculation is not available in the GPU kernels so asking
...
...
examples/HelloSodiumChlorideInC.c
View file @
b202be8e
...
@@ -30,7 +30,7 @@ static const double SolventDielectric = 80.; /*typical for water */
...
@@ -30,7 +30,7 @@ static const double SolventDielectric = 80.; /*typical for water */
static
const
double
SoluteDielectric
=
2
.;
/*typical for protein */
static
const
double
SoluteDielectric
=
2
.;
/*typical for protein */
static
const
double
StepSizeInFs
=
2
;
/*integration step size (fs) */
static
const
double
StepSizeInFs
=
2
;
/*integration step size (fs) */
static
const
double
ReportIntervalInFs
=
1
0
;
/*how often for PDB frame (fs)*/
static
const
double
ReportIntervalInFs
=
5
0
;
/*how often for PDB frame (fs)*/
static
const
double
SimulationTimeInPs
=
100
;
/*total simulation time (ps) */
static
const
double
SimulationTimeInPs
=
100
;
/*total simulation time (ps) */
/* Currently energy calculation is not available in the GPU kernels so asking
/* Currently energy calculation is not available in the GPU kernels so asking
...
...
examples/HelloSodiumChlorideInFortran.f90
View file @
b202be8e
...
@@ -8,7 +8,7 @@ implicit none
...
@@ -8,7 +8,7 @@ implicit none
!-------------------------------------------------------------------------------
!-------------------------------------------------------------------------------
real
*
8
StepSizeInFs
,
ReportIntervalInFs
,
SimulationTimeInPs
real
*
8
StepSizeInFs
,
ReportIntervalInFs
,
SimulationTimeInPs
parameter
(
StepSizeInFs
=
2
)
parameter
(
StepSizeInFs
=
2
)
parameter
(
ReportIntervalInFs
=
1
0
)
parameter
(
ReportIntervalInFs
=
5
0
)
parameter
(
SimulationTimeInPs
=
100
)
parameter
(
SimulationTimeInPs
=
100
)
integer
NumSilentSteps
integer
NumSilentSteps
parameter
(
NumSilentSteps
=
(
ReportIntervalInFs
/
StepSizeInFs
+
0.5
))
parameter
(
NumSilentSteps
=
(
ReportIntervalInFs
/
StepSizeInFs
+
0.5
))
...
...
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