Re: [AMBER-Developers] issues with born radii

From: Ross Walker <ross.rosswalker.co.uk>
Date: Mon, 04 Nov 2013 12:43:31 -0700

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
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