Hi Justin,
No problem. Thanks for the clarification. I think I understand now.
Best,
Eric
On Sat, Jul 28, 2018 at 6:39 PM, Justin Lemkul wrote:
>
>
> On 7/28/18 8:35 PM, Eric Smoll wrote:
>
>> Justin,
>>
>> Thank you for the guidance.
>>
>> "You simply supply whatever the LJ combination shou
On 7/28/18 8:35 PM, Eric Smoll wrote:
Justin,
Thank you for the guidance.
"You simply supply whatever the LJ combination should be for the 1-4 pair.
If you want 0.5 times what is listed, change the values."
But this would change the LJ interaction for 1-4 pairs and all other pairs
that are
Justin,
Thank you for the guidance.
"You simply supply whatever the LJ combination should be for the 1-4 pair.
If you want 0.5 times what is listed, change the values."
But this would change the LJ interaction for 1-4 pairs and all other pairs
that are not excluded, correct? Consider a UA model
On 7/28/18 7:19 PM, Eric Smoll wrote:
On Sat, Jul 28, 2018 at 2:17 PM, Justin Lemkul wrote:
On 7/26/18 5:52 PM, Eric Smoll wrote:
Hello GROMACS users,
I have a quick question about the nonbond_params directive.
If I provide gen-pairs=yes and fudgeQQ=0.5 in the defaults directive,
GROMA
On Sat, Jul 28, 2018 at 2:17 PM, Justin Lemkul wrote:
>
>
> On 7/26/18 5:52 PM, Eric Smoll wrote:
>
>> Hello GROMACS users,
>>
>> I have a quick question about the nonbond_params directive.
>>
>> If I provide gen-pairs=yes and fudgeQQ=0.5 in the defaults directive,
>> GROMACS will
>>
>
> That's f
On 7/26/18 5:52 PM, Eric Smoll wrote:
Hello GROMACS users,
I have a quick question about the nonbond_params directive.
If I provide gen-pairs=yes and fudgeQQ=0.5 in the defaults directive,
GROMACS will
That's fudgeLJ, not fudgeQQ, but yes.
(1) compute VDW parameters for all atomtype-pair
Hello GROMACS users,
I have a quick question about the nonbond_params directive.
If I provide gen-pairs=yes and fudgeQQ=0.5 in the defaults directive,
GROMACS will
(1) compute VDW parameters for all atomtype-pairs and
(2) scale all 1-4 interactions specified in the pairs directive by 0.5.
Note th
