protein1_rox_md19

Title:	protein1_rox_md19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479740
Program:	Amber 22
Author:	Curti, Mariano
Formula:	C682H996N176O223S
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 = 86.11679895673127
b = 86.11679895671789
c = 86.11679895672259
α = 109.47
β = 109.47
γ = 109.47

Lattice vectors


86.11679896	0.00000000	0.00000000
-28.70559734	81.19169751	0.00000000
-28.70559734	-40.59584384	70.31407545

Coordinate type :Both Cartesian Fractional

		Cartesian coordinates			Fractional coordinates
		x	y	z	u	v	w

JOB |

Averages

Thermodynamic conditions
Temperature (K)	300.03
Pressure (bar)	0.0

Timing

Environment
CUDA_VISIBLE_DEVICES	0
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	2024-03-29 10:25:12
Cpu time	27584.37 s
Wall time	27647 s
ns per day	125.01
Seconds per ns	691.14

Report data

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