4e4k_rep3_md12

Title:	4e4k_rep3_md12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/480353
Program:	Amber 20
Author:	Curti, Mariano
Formula:	C797H1136N196O234Zn4
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 = 85.54216252991894
b = 85.54216252989515
c = 85.54216252991472
α = 109.47
β = 109.47
γ = 109.47

Lattice vectors


85.54216253	0.00000000	0.00000000
-28.51405188	80.64992508	0.00000000
-28.51405188	-40.32495766	69.84488675

Coordinate type :Both Cartesian Fractional

		Cartesian coordinates			Fractional coordinates
		x	y	z	u	v	w

JOB |

Averages

Thermodynamic conditions
Temperature (K)	300.08
Pressure (bar)	0.0

Timing

Environment
CUDA_VISIBLE_DEVICES	3
CUDA Capable Devices Detected	1
CUDA Device ID in use	0
CUDA Device Name	GeForce GTX 1070 Ti
CUDA Device Global Mem Size	8119 MB
CUDA Device Num Multiprocessors	19
CUDA Device Core Freq	1.68 GHz

Timing
Start	2025-11-19 15:38:36
Cpu time	35191.35 s
Wall time	35481 s
ns per day	97.42
Seconds per ns	886.92

Report data

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