2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4(3h)-one (NNF) Summary

TRAJECTORIES

METADATA

Parameter	Value
Method	HamiltonianREMD
Number of MD replicas	16
Length of the MD simulations (ns)	10
Number of steps between exchanges	100
Force Field	General Amber Force Field (GAFF)
Charge scheme	Semi-Empirical (AM1)
REMD Progression	Geometric Progression
Initial (low) temperature (K) / Scaling factor	298 / 1
Final (high) temperature (K) / Scaling factor	498 / 0.59
Molecule number of atoms	38
Molecule charge (simulated)	0
System number of atoms	1952
Box size in simulations (nm)	0.8
Solvent model	TIP3P
Box type in simulations	Octahedron
MD ensemble	NVT

3D View

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REMD stats

Open Replica Exchange chart

	1-2	2-3	3-4	4-5	5-6	6-7	7-8	8-9	9-10	10-11	11-12	12-13	13-14	14-15	15-16
Probabilities	0.87	0.88	0.88	0.88	0.88	0.88	0.89	0.89	0.89	0.89	0.89	0.89	0.90	0.90	0.90
# Exchanges	4367	4441	4385	4401	4419	4399	4447	4439	4461	4459	4436	4440	4473	4456	4466
Avg. # Exchanges	0.87	0.89	0.88	0.88	0.88	0.88	0.89	0.89	0.89	0.89	0.89	0.89	0.89	0.89	0.89

RMSd Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
RMSd_first	1.1298	0.2758
RMSd_exp	1.0831	0.2807
RMSdist_first	0.3054	0.0952
RMSdist_exp	0.3194	0.0763

RMSd Plot

Rgyr Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
Rgyr	4.1736	0.0883
RgyrX	4.0143	0.1036
RgyrY	1.8546	0.0318
RgyrZ	3.9087	0.0962

Rgyr Plot

Fluctuation Averages

Name	Atomic_Fluct
Average (Å)	0.8470
Standard deviation (Å)	0.4003

Atoms list

Atom name	Fluctuation (Å)
CAA	1.108
OAB	0.921
FAC	0.75
CAD	1.224
CAE	1.228
CAF	1.2
CAG	1.209
CAH	0.47
CAI	1.397
CAJ	1.381
CAK	1.384
CAL	1.368
NAM	0.496
NAN	0.454
CAO	0.588
CAP	0.438
CAQ	0.297
CAR	0.255
CAS	0.523
NAT	0.575
NAU	0.521

3D View

Fluctuation Plot