]> hackdaworld.org Git - physik/posic.git/commitdiff
timestep -> tau
authorhackbard <hackbard@sage.physik.uni-augsburg.de>
Thu, 21 Aug 2008 10:15:00 +0000 (12:15 +0200)
committerhackbard <hackbard@sage.physik.uni-augsburg.de>
Thu, 21 Aug 2008 10:15:00 +0000 (12:15 +0200)
moldyn.c

index 48129029a1c6e47a6fc0a59893c9fef04caa8999..d56d6f32e5005e135393c246856e3f3351a4e1df 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=1.0+(scale-1.0)*moldyn->timestep/moldyn->t_tc;
+                       scale=1.0+(scale-1.0)*moldyn->tau/moldyn->t_tc;
        scale=sqrt(scale);
 
        /* velocity scaling */
@@ -1182,8 +1182,8 @@ int scale_volume(t_moldyn *moldyn) {
 
        /* scaling factor */
        if(moldyn->pt_scale&P_SCALE_BERENDSEN) {
-               scale=(moldyn->p_ref-moldyn->p)*moldyn->p_tc*moldyn->timestep;
-               scale=pow(1.0-scale,ONE_THIRD);
+               scale=1.0-(moldyn->p_ref-moldyn->p)*moldyn->p_tc*moldyn->tau;
+               scale=pow(scale,ONE_THIRD);
        }
        else {
                scale=pow(moldyn->p/moldyn->p_ref,ONE_THIRD);