Hi Jason,
Thanks a lot! That seems to have worked. :)
- Lee-Ping
> On Feb 12, 2018, at 7:31 PM, Jason Swails <jason.swails.gmail.com> wrote:
>
> On Mon, Feb 12, 2018 at 5:16 PM, Lee-Ping Wang <leeping.ucdavis.edu> wrote:
>
>> Hi there,
>>
>> I’m having some trouble calculating the energy of a small molecule in the
>> gas phase using cpptraj via the sander API (“esander” command).
>>
>> The default behavior seems to add in the generalized Born term, so I tried
>> adding “igb 0”
>
>
> Try igb 6 instead.
>
> All the best,
> Jason
>
> --
> Jason M. Swails
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Received on Mon Feb 12 2018 - 20:00:04 PST
