Hi.
I read the section of constant ph simulation in amber16.pdf and amber17.pdf.
Both say that the ff14sb will be used when I do the following in tleap:
> source leaprc.constph
But the messages seems to say that ff10 instead of ff14 is used.
# source leaprc.constph
----- Source: ..../amber16/dat/leap/cmd/leaprc.constph
----- Source of ..../amber16/dat/leap/cmd/leaprc.constph done
----- Source: ..../amber16/dat/leap/cmd/oldff/leaprc.ff10
----- Source of ..../amber16/dat/leap/cmd/oldff/leaprc.ff10 done
I suspect this is because the version of tleap is too old.
How to check the version of leap?
If I want to use ff14SB instead of ff10, how to do that?
Thanks again.
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Received on Thu Sep 28 2017 - 08:30:03 PDT
