fixed disable p-ctrl feature

diff --git a/mdrun.c b/mdrun.c
index c30ce5f..1bf983d 100644 (file)
--- a/mdrun.c
+++ b/mdrun.c
@@ -467,7 +467,9 @@ int mdrun_parse_config(t_mdrun *mdrun) {
                        csp.type=0;
                        for(i=1;i<wcnt;i++) {
                                if(!strncmp(word[i],"pctrl",5)) {
-                                       csp.ptau=0.01/(atof(word[++i])*GPA);
+                                       csp.ptau=atof(word[++i]);
+                                       if(csp.ptau>0)
+                                               csp.ptau=0.01/(csp.ptau*GPA);
                                        csp.type|=CHSATTR_PCTRL;
                                }
                                if(!strncmp(word[i],"tctrl",5)) {
@@ -1060,13 +1062,13 @@ int chsattr(t_moldyn *moldyn,t_mdrun *mdrun) {
                if(csp->ptau>0)
                        set_p_scale(moldyn,P_SCALE_BERENDSEN,csp->ptau);
                else
-                       set_p_scale(moldyn,P_SCALE_BERENDSEN,csp->ptau);
+                       set_p_scale(moldyn,P_SCALE_NONE,1.0);
        }
        if(csp->type&CHSATTR_TCTRL) {
                if(csp->ttau>0)
                        set_t_scale(moldyn,T_SCALE_BERENDSEN,csp->ttau);
                else
-                       set_t_scale(moldyn,T_SCALE_BERENDSEN,csp->ttau);
+                       set_t_scale(moldyn,T_SCALE_NONE,1.0);
        }
        if(csp->type&CHSATTR_PRELAX) {
                if(csp->dp<0)