In my comparisons (dipeptides, ubiquitin, lysozyme, etc.), the RADII
sections of the parmtop look identical to ff99SB.
On Mon, Nov 4, 2013 at 2:43 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
> Granted I haven't explicitly checked - but is it fair to assume that
> FF12SB is immune to this problem?
>
> I've been running lots of FF12SB + IGB8 recently. :-S
>
>
>
> On 11/4/13 1:35 PM, "David A Case" <case.biomaps.rutgers.edu> wrote:
>
> >On Mon, Nov 04, 2013, Jason Swails wrote:
> >>
> >> I added code to tleap to try and determine if C1, C2, and C3 atom types
> >> were in fact UA carbons by looking at their respective masses. Any
> >> C1/C2/C3 atom type with a 'normal' carbon mass is now assigned a radius
> >> of 1.7 A instead of 2.2.
> >>
> >> This is a temporary solution that should work fine until a more
> >> permanent solution is decided upon and implemented. [1]
> >
> >I think this could wait -- it only affects those who are using ildn + GB;
> >plus
> >we want to make sure there are not any other hidden problems of this
> >general
> >type.
> >
> >...dac
> >
> >
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Received on Mon Nov 04 2013 - 13:00:03 PST
