4l4a_rep2_md20

Title:	4l4a_rep2_md20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/480436
Program:	Amber 24
Author:	Curti, Mariano
Formula:	C781H1084N192O242Zn4
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 = 86.2986960223437
b = 86.29869602233396
c = 86.29869602232878
α = 109.47
β = 109.47
γ = 109.47

Lattice vectors


86.29869602	0.00000000	0.00000000
-28.76622969	81.36319171	0.00000000
-28.76622969	-40.68159093	70.46259379

Coordinate type :Both Cartesian Fractional

		Cartesian coordinates			Fractional coordinates
		x	y	z	u	v	w

JOB |

Averages

Thermodynamic conditions
Temperature (K)	299.98
Pressure (bar)	0.0

Timing

Environment
CUDA_VISIBLE_DEVICES	0
CUDA Capable Devices Detected	1
CUDA Device ID in use	0
CUDA Device Name	NVIDIA H100 PCIe
CUDA Device Global Mem Size	81109 MB
CUDA Device Num Multiprocessors	114
CUDA Device Core Freq	1.75 GHz

Timing
Start	2025-11-02 07:15:28
Cpu time	8493.59 s
Wall time	8532 s
ns per day	405.09
Seconds per ns	213.29

Report data

Creative Commons License

This HTML file

Creative Commons License