Re: [AMBER] ifqnt

From: <chemjxn.126.com>
Date: Wed, 24 Dec 2014 14:06:20 +0800 (GMT+08:00)

I only revised the qm_theory section. The new script is following:
Sample input file for QM/MMGBSA
&general
 startframe=1, endframe=2, interval=2,
 ifqnt=1, qmcharge=0, qm_residues=”3,62,65,90,92,94,104,117,119,128,138,140,195-198,204,206,259”,
 qm_theory=”PM3”,
/
&gb
 igb=5, saltcon=0.100,
/


Catherine



On 2014-12-24 13:26 , Jason Swails Wrote:

On Tue, Dec 23, 2014 at 11:12 PM, <chemjxn.126.com> wrote:

> I rewrite the inputfile using "PM3". But it also has the same error.
>

​Did you move the variables to the &gb section??

--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Dec 23 2014 - 22:30:02 PST
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