Hi dac,
Thanks for your kindly reply, but I actually did NOT use sander.MPI. the program I used was JUST sander.
-Sun
At 2014-02-24 20:47:09,"David A Case" <case.biomaps.rutgers.edu> wrote:
>On Mon, Feb 24, 2014, Sun wrote:
>
>> | Flags: MPI
>> PBSA currently doesn't work with MPI inside SANDER.
>>
>> What does the error message mean ? How should I modify the input file to
>> successfully conduct the calculation ?
>
>As Amber error messages go, this one is pretty clear(!). For the calculation
>you want, you have to use sander (not sander.MPI) as the program doing the
>calculation. It's not the input file but the command line that you need to
>change.
>
>....dac
>
>
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Received on Mon Feb 24 2014 - 05:00:05 PST
