forced Langevin thermostat & MDPDB

diff --git a/qcg/utils.py b/qcg/utils.py
index 57cf23a..abc7c8b 100644 (file)
--- a/qcg/utils.py
+++ b/qcg/utils.py
@@ -73,9 +73,9 @@ def generate_md_inputfile(params):
     # Dane kontrolne obliczen
     md_input.append('SEED=-3059743 PDBREF ONE_LETTER MD EXTCONF RESCALE_MODE=2')
     ctl_data='nstep='+str(params['nstep'])+' ntwe='+str(params['ntwe'])
-    ctl_data+=' ntwx='+str(params['ntwx'])+' dt='+str(params['dt'])+' damax='+str(params['damax'])+'lang=0 tbf'
+    ctl_data+=' ntwx='+str(params['ntwx'])+' dt='+str(params['dt'])+' damax='+str(params['damax'])+'lang=1 scal_fric=0.01'
     md_input.append('{:<79}&'.format(ctl_data))
-    md_input.append('tau_bath=1.0 t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=512')
+    md_input.append('tau_bath=1.0 t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=512 mdpdb')
     # Paramatry pól siłowych
     if params['force_field'] == 'GAB':
         # Wagi pola GAB