X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=f4cdd7d466978760f5a7353bcd39b69feafddf80;hb=9c2172b5fce9688fa6be8d8a30745f9ef0b31419;hp=a105987ee32d845c5aa08103547f09fa3f3017ba;hpb=72ce33393b80034e6407f506de88652895ffab23;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index a105987..f4cdd7d 100644
--- a/sic.c
+++ b/sic.c
@@ -137,8 +137,8 @@ int main(int argc,char **argv) {
 
 	/* set temperature */
 	printf("[sic] setting temperature\n");
-	set_temperature(&md,273.0+1410.0);
-	//set_temperature(&md,273.0+450.0);
+	//set_temperature(&md,273.0+1410.0);
+	set_temperature(&md,273.0+450.0);
 	//set_temperature(&md,273.0);
 	//set_temperature(&md,1.0);
 	//set_temperature(&md,0.0);
@@ -151,6 +151,7 @@ int main(int argc,char **argv) {
 	printf("[sic] set p/t scaling\n");
 	//set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
 	//                 T_SCALE_BERENDSEN,100.0);
+	set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
 	
 	/* initial thermal fluctuations of particles (in equilibrium) */
 	printf("[sic] thermal init\n");