AMBER Archive (2002)

Subject: choose dt in gibbs

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Dear all,

If ntc=ntf=2, I find many user use dt=0,002. But in my system if I use dt=0.002, the system will " ERROR TERMINATION DUE TO SHAKE OR TORCON".While I set dt=0.001, the calculation will go through.

So how to choose the dt and how dose it influence the results.

Thank you
sxzheng

• Next message: Narang Manpreet Kaur: "NATOM mismatch in coord and topology files."
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