From: Dawid Jagieła <lightnir@gmail.com>
Date: Mon, 5 Oct 2015 10:06:54 +0000 (+0200)
Subject: forced Langevin thermostat & MDPDB
X-Git-Tag: v1.2^0
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=8dda5b8d75cae3250bf8f1c4fc4bdb69745f5985;p=qcg-portal.git

forced Langevin thermostat & MDPDB
---

diff --git a/qcg/utils.py b/qcg/utils.py
index 57cf23a..abc7c8b 100644
--- 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