Thanks there, I could try preparing that, though for using vlimit=10, does this seem like an appropriate solution? What’s the unit of this parameter, the manual doesn’t say it. The trajectory as viewed and post MD-MMGbsa energy from it looks normal to me.
> On Oct 15, 2020, at 7:17 AM, David A Case <david.case.rutgers.edu> wrote:
>
> On Wed, Oct 14, 2020, Liao wrote:
>>
>> The 1st way is when I switch back to ff14SB (with nothing else changed
>> but the random seed), by regenerating the prmtop file, it runs and
>> completes normally. But since I’ve got Amber 20, I still want to try
>> use the ff19sb.
>
> Can you create a (small?) example that illustrates the problem with
> ff19sb? We would need a prmtop, inpcrd and mdin files, plus the actual
> command line you used to run the program.
>
> ...thanks...dac
>
>
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Received on Thu Oct 15 2020 - 08:00:02 PDT
