4l4a_rep2_md19

Title:	4l4a_rep2_md19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/480435
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 = 86.35988301827064
b = 86.35988301826568
c = 86.35988301825883
α = 109.47
β = 109.47
γ = 109.47

Lattice vectors


86.35988302	0.00000000	0.00000000
-28.78662535	81.42087936	0.00000000
-28.78662535	-40.71043475	70.51255277

Coordinate type :Both Cartesian Fractional

		Cartesian coordinates			Fractional coordinates
		x	y	z	u	v	w

JOB |

Averages

Thermodynamic conditions
Temperature (K)	300.02
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 04:52:34
Cpu time	8541.64 s
Wall time	8573 s
ns per day	403.14
Seconds per ns	214.32

Report data

Creative Commons License

This HTML file

Creative Commons License