protein2_rox_2znp_md3

Title:	protein2_rox_2znp_md3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479831
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 = 82.54778232374173
b = 82.54778232374682
c = 82.54778232374177
α = 109.47
β = 109.47
γ = 109.47

Lattice vectors


82.54778232	0.00000000	0.00000000
-27.51592522	77.82679632	0.00000000
-27.51592522	-38.91339345	67.39998543

Coordinate type :Both Cartesian Fractional

		Cartesian coordinates			Fractional coordinates
		x	y	z	u	v	w

JOB |

Averages

Thermodynamic conditions
Temperature (K)	299.93
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	2024-05-25 07:17:27
Cpu time	24365.65 s
Wall time	24423 s
ns per day	141.51
Seconds per ns	610.57

Report data

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