Hi Dac,
Finally I got the energy using the flag gbsa=0. But the program is
stopped when getting to statistical part. The error I got
Reading files
Reading 1pfy_com.all.out
Reading 1pfy_rec.all.out
Checking CALC
Reading 1pfy_lig.all.out
Missing SINT for MM in 1 (residue 1)
Please help.
Another problem by putting gbsa=0, which is used for stopping the
solvent-accessible surface area calculation within sander.In order to
calculate the same I have included parameters for zinc in mdread.f. But
that doesnt solve the problem.
Any hint.
Sincerely,
amit
> On Wed, Aug 24, 2005, amit.mbu.iisc.ernet.in wrote:
>>
>>
>> I am using amber8 to calcuate binding energy of
>> protein/ligand system. Satibility and binding calculation
>> is working fine. But I got "bad atom type: ZN" when I run
>> energy decomposition. I used leap to generate lib & frcmod
>> files for Zn which is part of complex.
>> I dont know what went wrong.
>
> Use the Google search bar on the Amber web page, and search for "bad atom
> type" in the mailing archives. This will give you lots of information.
>
> The simplest workaround will be to set gbsa=0.
>
> ...good luck...dac
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Received on Thu Aug 25 2005 - 13:53:00 PDT
