[AMBER] No leaprc.ff14SB anymore in AmberTools16 - reason?

From: Marc van der Kamp <marcvanderkamp.gmail.com>
Date: Mon, 16 May 2016 16:27:38 +0100


I'm just wondering why there is no $AMBERHOME/dat/leap/cmd/leaprc.ff14SB
anymore in AmberTools16?

I understand that now leaprc.protein.ff14SB exists, and one could combine
this with other leaprc files to achieve the same (although not 100% how to
get exactly the same) as with
source leaprc.ff14SB

but for backwards compatibility, it wouldn't hurt to still have
leaprc.ff14SB, IMO.

I notice that $AMBERHOME/dat/leap/cmd/leaprc.ff14SB.redq still exists, for
example (which is essentially the same, apart from the .lib files it loads
- i.e. those with the reduced charges)

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Received on Mon May 16 2016 - 08:30:05 PDT
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