Hello Everyone,
I have been new to AMBER. i start simulating water model TIP4P-EW to calculate the Temperature maximum Density (TMD) .
While running NPT for 10ns with 512 water molecule i got the density out file (eq.out) with higher density than that of previous work already done
previous work TMD 0.998
My simulation result TMD 1.0656
1. what could be the reason of this difference ?
2. what is the RMS fluctuation limit for density, pressure & Temperature in NPT ? Below is my RMS fluctuation data comes from eq.out file after running 10ns NPT.
R M S F L U C T U A T I O N S
NSTEP = 10000000 TIME(PS) = 10000.000 TEMP(K) = 4.14 PRESS = 511.8
Etot = 153.9831 EKtot = 18.9400 EPtot = 155.3859
BOND = 67.4032 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 78.4465
EELEC = 280.3686 EHBOND = 0.0000 RESTRAINT = 0.0000
EKCMT = 14.0403 VIRIAL = 175.0029 VOLUME = 2899.7105
Density = 0.1092
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jul 17 2023 - 21:30:02 PDT
