Hi,
On Thu, Mar 01, 2012 at 06:55:27PM +0000, B. Lachele Foley wrote:
> I used "verbosity 2" while trying to work out precisely what was going on.
> ________________________________________
> From: David A Case [case.biomaps.rutgers.edu]
> 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?
So has this been reproduced ?
Should a bug report be filed ?
thanks,
scott
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Received on Mon Apr 23 2012 - 19:00:04 PDT
