On Wed, Oct 28, 2020, Piia Kokkonen wrote:
>
>1) If you do not load the ff19SB force field in tleap and build the
>system of only RNA with loading only OPC waters and OL3, the simulations
>crash (no specific error message, but the system blows up).
Can you provide a small example that illustrates the problem? There are
many, many things we don't know about what you are doing, such as:
a. what were the tleap commands you used (especially the order of
loading files)
b. What simulation program did you use? What parameters were in the
mdin input file?
You might also check to see if a different water model gives the same
error.
>2) If you load ff19SB in tleap and do the same simulations run, but
>everything is "frozen" as if some constraints are in place, not even ions
>move anywhere.
How did you decide that everything was "frozen"? Was it from visually
watching the trajectory? Do the temperature and density profiles look
ordinary?
Basically, we need to be able to reproduce the problem in order to
provide advice.
....dac
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Received on Wed Oct 28 2020 - 05:00:03 PDT
