Dear Amber users and developers,
1. is the temperature RMS=10.0K within the limits for a good quality
simulation conducted in implicit solvent? This is the mdin file:
Stage 2 equlibration 0-5ns
&cntrl
imin=0, irest=1, ntx=5,
ntc=2, ntf=2, ig=-1, ntt=3,
tautp=0.5, tempi=300.0, temp0=300.0,
ntpr=500, ntwx=500, saltcon=0.15, ntb=0,
igb=8, gamma_ln=1.0, cut=999., rgbmax=999.
/
I just noticed that RMS(T) of explicit solvent simulation was remarkably
lower...
2. Is ntslim=2 000 000 000 really a limit for the input?
Kind regards,
Nick
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Received on Thu Sep 20 2018 - 05:30:02 PDT
