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
