[gmx-users] Reparametrization of ligan topology

[Justin Lemkul]

On 8/27/19 7:44 AM, DEEPANSHU SINGLA wrote:
>> I have generated the ligand topolgy by following the steps mentioned in
>> the gromacs tutorial and using charmm CGenFF.  The penalty scores is more
>> than 50. I tried to follow the tutorial for reparameterization (available
>> on the MacKerell lab website). I couldn't follow the tutorial properly
>> because of its complex nature.
>
> I am a student trying to learn GROMACS. It will be extremely useful if
> someone could guide me in detail on how to optimize the parameters.

https://mackerell.umaryland.edu/~kenno/cgenff/download.php#tutor

-Justin

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Justin A. Lemkul, Ph.D.
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