From 8dda5b8d75cae3250bf8f1c4fc4bdb69745f5985 Mon Sep 17 00:00:00 2001 From: =?utf8?q?Dawid=20Jagie=C5=82a?= Date: Mon, 5 Oct 2015 12:06:54 +0200 Subject: [PATCH] forced Langevin thermostat & MDPDB --- qcg/utils.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) 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 -- 1.7.9.5