[AMBER] Temperature RMS, ntslim limit

From: Nikolay N. Kuzmich <nnkuzmich.gmail.com>
Date: Thu, 20 Sep 2018 15:29:24 +0300

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
  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

2. Is ntslim=2 000 000 000 really a limit for the input?

Kind regards,
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Received on Thu Sep 20 2018 - 05:30:02 PDT
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