Hi,everyone
I simulated the thermodynamic properties of 612 TIP3P water model. Here is the input file when I run production MD.
&cntrl
imin=0,irest=1,ntx=7,
ntb=2,pres0=1.0,ntp=1,taup=2.0,
cut=10.0,ntr=0,ntc=2,ntf=2,
tempi=300.0,temp0=300.0,
ntt=3,gamma_ln=4.0,
nstlim=1000000,dt=0.002,
ntpr=100,ntwx=100,ntwr=1000
/
I have calculated some properties :the Isobaric heat capacity is 18.24(kcal/mol), the Isothermal compressibility is 93(10^-6/atm), the thermal expansion coefficient is 81(10^-5/k). It is these three results that confused me. Please tell me are they reasonable?
Thank you
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jul 18 2011 - 18:00:03 PDT
