protein2_rox_2znp_md1

Title:	protein2_rox_2znp_md1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479829
Program:	Amber 22
Author:	Curti, Mariano
Formula:	C754H1068N184O235SZn2
Calculation type:	Molecular Dynamics (NPT) T=Langevin P=Monte Carlo

SETTINGS

Parameter	Value
dt	0.00200
nstlim	20000000
ellapsed time (ps)	40000

Parameter	Value
taup	1.00000
temp0	300.00000
pres0	1.00000
ntf	2
ntc	2
igb	0
cut	10.00000
ibelly	0
ntr	0
gamma_ln	2.0
irest	1
ntb	2

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 82.5233351931211
b = 82.5233351931254
c = 82.52333519312306
α = 109.47
β = 109.47
γ = 109.47

Lattice vectors


82.52333519	0.00000000	0.00000000
-27.50777618	77.80374735	0.00000000
-27.50777618	-38.90186896	67.38002443

Coordinate type :Both Cartesian Fractional

		Cartesian coordinates			Fractional coordinates
		x	y	z	u	v	w

JOB |

Averages

Thermodynamic conditions
Temperature (K)	300.16
Pressure (bar)	0.0

Timing

Environment
CUDA_VISIBLE_DEVICES	1
CUDA Capable Devices Detected	1
CUDA Device ID in use	0
CUDA Device Name	Tesla P100-PCIE-12GB
CUDA Device Global Mem Size	12198 MB
CUDA Device Num Multiprocessors	56
CUDA Device Core Freq	1.33 GHz

Timing
Start	2024-05-24 17:55:44
Cpu time	23888.97 s
Wall time	23949 s
ns per day	144.31
Seconds per ns	598.71

Report data

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