Thank you for your help Carlos.
Regards,
Sharif
> On 3 Dec 2020, at 8:18 pm, Carlos Simmerling <carlos.simmerling.gmail.com> wrote:
>
> Yes that's fine to specify the force constants for each, and they can
> differ. If not specified, the prior ones are used. You're doing the right
> thing.
>
>> On Wed, Dec 2, 2020, 11:01 PM Sharif Nada <s.nada.uq.edu.au> wrote:
>>
>> Hello all,
>>
>> I am working on a project where I am writing my own dihedral restraints
>> rather than using makeANG_RST or makeCHIR_RST. I have copied the
>> general syntax of the output of these programs where the first entry
>> has an additional line specifying the force constants:
>>
>> &rst iat = 3, 4, 5, 22,
>> r1 = -108.3812, r2 = -38.3812, r3 = -38.3812, r4 = 31.6188,
>> rk2 = 1.0, rk3 = 1.0, /
>>
>> And subsequent entries omit the force constant:
>>
>> &rst iat = 5, 6, 7, 9,
>> r1 = -108.8825, r2 = -38.8825, r3 = -38.8825, r4 = 31.1175,
>> /
>>
>> My question is how the code would interpret an input such as:
>>
>> &rst iat = 3, 4, 5, 22,
>> r1 = -108.3812, r2 = -38.3812, r3 = -38.3812, r4 = 31.6188,
>> rk2 = 1.0, rk3 = 1.0,
>>
>> &rst iat = 5, 6, 7, 9,
>> r1 = -108.8825, r2 = -38.8825, r3 = -38.8825, r4 = 31.1175,
>> rk2 = 1.5, rk3 = 1.5,
>> /
>>
>> Would Amber read only the first or last value specified for rk2 and
>> rk3, or is it possible to assign different values of rk2 and rk3 for
>> each restraint in this way?
>>
>> Thanks,
>> Sharif
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Received on Thu Dec 03 2020 - 11:00:02 PST
