I've run a simple MD with such an input:
=============================================
EQUILIBRATION
&cntrl
ntt=3, gamma_ln=5.0, ig=-1,
nscm=1000, igb=5,
saltcon=0.1, ntwx=1000, ntpr=100, temp0=298.0,
nstlim=10000,rgbmax=20.0,cut=22.0,
/
&wt
TYPE='END',
/
=============================================
and I find the output:
=============================================
Potential function:
ntf = 1, ntb = 0, igb = 5, nsnb = 25
ipol = 0, gbsa = 0, iesp = 0
dielc = 1.00000, cut = 22.00000, intdiel = 1.00000
saltcon = 0.10000, offset = 0.09000, gbalpha= 1.00000
gbbeta = 0.80000, gbgamma = 4.85000, surften = 0.00500
rdt = 0.00000, rgbmax = 20.00000 extdiel = 78.50000
alpb = 0
=============================================
Does it mean SASA of GBSA is calculated with surften=0.00500? With LCPO method?
If I use the result mdcrd to run MMPBSA.py, should I keep using LCPO
and surften=0.00500?
I am looking forward to your reply.
Huang
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Received on Thu May 14 2015 - 21:00:02 PDT
