Dear Hannes,
Thanks very much for your reply. Only sander but not pmemd supports the
12-6-4 potential in TI calculations.
I did some TI calculations decoupling the 12-6 and C4 terms in one step,
but sander did not complain, and the simulations
were running successfully. That's why I am asking.
All the best,
Qinghua
On 02/21/2017 10:06 AM, Hannes Loeffler wrote:
> I see nothing in the code that would suggest that this is supported.
> Pmemd actually warns that it doesn't support the additional term and
> terminates.
>
> On Mon, 20 Feb 2017 23:37:24 +0100
> Qinghua Liao <scorpio.liao.gmail.com> wrote:
>
>> Hello everyone,
>>
>> I have one question about the calculation of hydration free energy of
>> one metal model,
>> which was divided into two steps, turning on the 12-6-4 terms, then
>> turning on the electrostatic term.
>> sander.MPI of Amber 16 was used for the calculations.
>>
>> For the first step, soft-core potential was used to for the 12-6
>> terms. As the soft-core potential does not
>> take care of the C4 term, I am wondering whether a normal linear
>> scaling would be used for the C4 term automatically by sander,
>> or the C4 term would be ignored in the calculation? Thanks very much!
>>
>>
>> All the best,
>> Qinghua
>>
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>
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Received on Tue Feb 21 2017 - 02:30:03 PST
