4e4k_rep4_md21

Title:	4e4k_rep4_md21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/480387
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 = 85.51224718216328
b = 85.51224718217338
c = 85.51224718217476
α = 109.47
β = 109.47
γ = 109.47

Lattice vectors


85.51224718	0.00000000	0.00000000
-28.50408009	80.62172062	0.00000000
-28.50408009	-40.31085543	69.82046097

Coordinate type :Both Cartesian Fractional

		Cartesian coordinates			Fractional coordinates
		x	y	z	u	v	w

JOB |

Averages

Thermodynamic conditions
Temperature (K)	299.79
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	2025-11-17 10:56:43
Cpu time	35602.88 s
Wall time	37452 s
ns per day	92.29
Seconds per ns	936.22

Report data

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