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2915243
)
introduced time constant in scaling methods
author
hackbard
<hackbard@sage.physik.uni-augsburg.de>
Thu, 21 Aug 2008 10:12:58 +0000
(12:12 +0200)
committer
hackbard
<hackbard@sage.physik.uni-augsburg.de>
Thu, 21 Aug 2008 10:12:58 +0000
(12:12 +0200)
moldyn.c
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diff --git
a/moldyn.c
b/moldyn.c
index
9bd216d
..
4812902
100644
(file)
--- a/
moldyn.c
+++ b/
moldyn.c
@@
-872,7
+872,7
@@
int scale_velocity(t_moldyn *moldyn,u8 equi_init) {
scale*=2.0;
else
if(moldyn->pt_scale&T_SCALE_BERENDSEN)
scale*=2.0;
else
if(moldyn->pt_scale&T_SCALE_BERENDSEN)
- scale=1.0+(scale-1.0)/moldyn->t_tc;
+ scale=1.0+(scale-1.0)
*moldyn->timestep
/moldyn->t_tc;
scale=sqrt(scale);
/* velocity scaling */
scale=sqrt(scale);
/* velocity scaling */
@@
-1182,8
+1182,8
@@
int scale_volume(t_moldyn *moldyn) {
/* scaling factor */
if(moldyn->pt_scale&P_SCALE_BERENDSEN) {
/* scaling factor */
if(moldyn->pt_scale&P_SCALE_BERENDSEN) {
- scale=
1.0-(moldyn->p_ref-moldyn->p)*moldyn->p_tc
;
- scale=pow(scale,ONE_THIRD);
+ scale=
(moldyn->p_ref-moldyn->p)*moldyn->p_tc*moldyn->timestep
;
+ scale=pow(
1.0-
scale,ONE_THIRD);
}
else {
scale=pow(moldyn->p/moldyn->p_ref,ONE_THIRD);
}
else {
scale=pow(moldyn->p/moldyn->p_ref,ONE_THIRD);