Hi Guillaume,
On 26/04/2011, at 10:12 AM, Guenegou, Guillaume [ORDFR] wrote:
> I understand I can use the old protonate program, but the goal is to use
> amber11 and only amber11.
> So I cannot use this old program anymore. Is there any substitution
> method?
If you want to add hydrogen atoms, the new method is "reduce". It's the name of a program, like "tleap".
> I don't understand what you mean by "reduce code". Is it a new way to
> make protonate?
If I recall correctly, "protonate" was removed from Amber 11 distributions because its functionality was already provided by "reduce".
Hope that helps,
Ben
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Received on Tue Apr 26 2011 - 07:30:02 PDT
