OK, I can still work with that!
Thank you; your replies were very helpful!
Best,
Matthew
> On Dec 7, 2023, at 11:01 AM, Carlos Simmerling <carlos.simmerling.stonybrook.edu> wrote:
>
>
> *Message sent from a system outside of UConn.*
>
>
> yes, if you need to have different parameter values then you'll need to change the atom types. you can do that after the fitting if needed, just make sure the atom types in the frcmod match the ones in the lib file.
>
>
> On Thu, Dec 7, 2023 at 11:13 AM Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu <mailto:matthew.guberman-pfeffer.uconn.edu>> wrote:
>> OK, I have different residue names for the redox states, but how does TLEaP associate each frcmod to the right residue name? The residue name is not specified in the frcmod, and both have the same atom types and bonded parmaeter entires (just different values).
>>
>> Best,
>> Matthew
>>> On Dec 7, 2023, at 10:07 AM, Carlos Simmerling <carlos.simmerling.stonybrook.edu <mailto:carlos.simmerling.stonybrook.edu>> wrote:
>>>
>>>
>>> *Message sent from a system outside of UConn.*
>>>
>>>
>>> different residue names should work.
>>>
>>>
>>> On Thu, Dec 7, 2023 at 11:05 AM Matthew Guberman-Pfeffer via AMBER <amber.ambermd.org <mailto:amber.ambermd.org>> wrote:
>>>> Dear Amber Community,
>>>>
>>>> I have a protein with two copies of the same cofactor, one in the reduced state and the other in the oxidized state. I have frcmod files for each redox state. How can I apply the reduced-state frcmod to the reduced-state copy of the cofactor and the oxidized-frcmod to the oxidized-state copy of the cofactor in the same structure?
>>>>
>>>> Best,
>>>> Matthew
>>>>
>>>>
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Received on Thu Dec 07 2023 - 10:30:02 PST
