Hi,
Just fix this and added a test case to test/sleap/solave/Run.solvateoct
Sincerely,
Wei
On Feb 22, 2010, at 3:04 PM, case wrote:
> On Mon, Feb 22, 2010, Jason Swails wrote:
>> I'm not sure if what I'm seeing with sleap/tleap is supposed to be
>> happening or not...
>>
>> When I run the following script:
>> -----------------------------------------------------------
>> source leaprc.ff99SB
>> l = loadpdb GM2.pdb
>> addIons l Na+ 0
>> solvateOct l TIP3PBOX 15.0
>> saveAmberParm l prmtop inpcrd
>> quit
>>
>> -----------------------------------------------------------
>>
>> through sleap, ifbox in the prmtop is set to 1.
>
> This is a bug....certain things (like wrapping, which I still don't like
> to see inside sander), depend on the value of ifbox. Wei: solvateOct needs
> to set ifbox to 2.
>
>>
>> through tleap, ifbox in the prmtop is set to 2.
>
> This is the correct behavior.
>
> ....dac
>
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Received on Mon Feb 22 2010 - 20:30:03 PST
