X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=b10c6816a33a7ac60c085970f9b76cb02450e8c4;hb=a9fbc66448c52bc4138176739b33d17ba86b7eae;hp=fa1cb6670c49db53ceb843af21f5869bfb43a120;hpb=4bf9958c9ed62371b6d620c7ca167bd9993d2148;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index fa1cb66..b10c681 100644
--- a/sic.c
+++ b/sic.c
@@ -23,6 +23,12 @@ int main(int argc,char **argv) {
 	t_ho_params ho;
 	t_tersoff_mult_params tp;
 
+	/* misc parameters */
+	double tau;
+
+	/* values */
+	tau=1.0e-15;	/* delta t = 1 fs */
+
 	/* initialize moldyn */
 	printf("[sic] moldyn init\n");
 	moldyn_init(&md,argc,argv);
@@ -106,11 +112,15 @@ int main(int argc,char **argv) {
 
 	/* set temperature */
 	printf("[sic] setting temperature\n");
-	set_temperature(&md,273.0);
+	set_temperature(&md,0.0);
+
+	/* set p/t scaling */
+	printf("[sic] set p/t scaling\n");
+	set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100*tau);
 	
-	/* initial thermal fluctuations of particles */
+	/* initial thermal fluctuations of particles (in equilibrium) */
 	printf("[sic] thermal init\n");
-	thermal_init(&md);
+	thermal_init(&md,TRUE);
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");