Ok, I have checked the previous steps (minimization and heating) and
in both, all the bond energies fluctuate a lot and indeed that of VDW
is so high that it appears with (*).
Knowing this ... how do I fix it? because the input comes from a
previous docking and in the LEAP it didn't give me any problems...
Thanks so much in advance,
Myriam
Carlos Simmerling <carlos.simmerling.gmail.com> escribió:
> your initial structure looks to have extremely high VDW energies. You
> should check the end of the heating step that generated the coordinates
> used as input here, and see if the energy was ok or not. If it was ok there
> but not here, something must be different about the 2 runs.
>
> On Tue, Jan 12, 2021 at 9:38 AM MYRIAN TORRES RICO <
> myriam.torres.iiq.csic.es> wrote:
>
>> Hi,
>>
>> I have launched again my script with nstlim=10 and ntpr=1 but I
>> haven't find differences...(I have attached the new output).
>>
>> Thanks in advance
>>
>>
>> myriam
>> David A Case <david.case.rutgers.edu> escribió:
>>
>> > On Tue, Jan 12, 2021, MYRIAN TORRES RICO wrote:
>> >>
>> >> I have attached the output file where the error appears, in case it
>> >> was helpful. If you need others files, tell me.
>> >
>> > Try setting nstlim=10 and ntpr=1. That might give you some information.
>> >
>> > ....dac
>> >
>> >
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Received on Tue Jan 12 2021 - 07:30:02 PST
