On Thu, Mar 01, 2012, B. Lachele Foley wrote:
>
> 1. People include angle and torsion parameters for EP's in their parm files.
>
> 2. Leap completely ignores them. (I read the code... really... it's coded this way.)
These two are correct, I think.
>
> 3. As a bonus, despite EP's being included in the "Atom Types" list,
> leap complains "(UNKNOWN ATOM TYPE: EP)".
This should not happen; and it does sound like a problem with the addAtomTypes
command (probably in a leaprc file.) I tried this:
tleap -f leaprc.ff12SB
loadAmberParams frcmod.tip4pew
saveAmberParm TP4 prmtop incprd
didn't see any UNKNOWN ATOM TYPE messages. Also tried this:
tleap -f leaprc.leaprc.GLYCAM_06EP
saveAmberParm 4GB prmtop inpcrd
again, no UNKNOWN ATOM TYPE message. So, exactly what are you doing to get
such messages?
....dac
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Received on Thu Mar 01 2012 - 10:30:03 PST
