From c2697c8b6f808b7edef2f9e2ceded0aa65374168 Mon Sep 17 00:00:00 2001 From: hackbard Date: Thu, 21 Aug 2008 12:12:58 +0200 Subject: [PATCH] introduced time constant in scaling methods --- moldyn.c | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/moldyn.c b/moldyn.c index 9bd216d..4812902 100644 --- 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->t_tc; + scale=1.0+(scale-1.0)*moldyn->timestep/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=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); -- 2.20.1