Hi Jason,
I checked the mmpbsa.out and _MMPBSA_complex_gb.mdout.0 files. No error in these two files. In the _MMPBSA_complex_gb.mdout.0, some terms equal to '-nan'. The same problem is found in my complexes (about 4 complexes).
At 2016-03-03 19:52:59, "Jason Swails" <jason.swails.gmail.com> wrote:
>On Thu, Mar 3, 2016 at 3:10 AM, chemjxn <chemjxn.126.com> wrote:
>
>> Hello,
>> I calculated some complexes. Then I want to perform the MM-GB/SA
>> calculation. When I perform "./gbsa.sh" order, it turns up the same error
>> (shown in mmgbsa_error.jpg) for all my complexes. I don't know how to solve
>> this problem. Please help me. Thank you very much.
>>
>
>Were there any error messages printed in the output before the traceback
>started? Look for an error message in _MMPBSA_complex_gb.mdout.0 and put
>the error message in that file into Google to see if there are any
>suggestions.
>
>HTH,
>Jason
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Received on Fri Mar 04 2016 - 01:30:07 PST
