Dear sir what is the difference between amber atom type and default atom
type, which will be better to choose, to generate mol2 file from prep file.
thanks
On Thu, Mar 22, 2018 at 5:55 PM, Rana Rehan Khalid <rrkhalid.umich.edu>
wrote:
> Thanks Sir.
>
> On Thu, Mar 22, 2018 at 5:34 PM, David A Case <david.case.rutgers.edu>
> wrote:
>
>> On Thu, Mar 22, 2018, Rana Rehan Khalid wrote:
>> >
>> > I generated the prep file (antechamber -i name.log -fi gout -o
>> name.prepi
>> > -fo prepi -c resp -s 2) can I convert it from prep to mol2 file. Thanks
>>
>> I'd use tleap for this:
>>
>> loadAmberPrep name.prepi
>> list <- to double check on the name of the unit in the prepi file
>> saveMol2 <name> name.mol2
>>
>> Of course, its probably even simpler to just create the unit as a mol2
>> file in the first place: use "-o name.mol2 -fo mol2" in the command
>> cited above.
>>
>> [We encourage people to avoid using the prepi file format when
>> possible.]
>>
>> ....dac
>>
>>
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>>
>
>
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Received on Thu Mar 22 2018 - 06:30:02 PDT
