[gmx-users] grompp erro

[Mark Abraham]

Why are you trying to make a methylated amine into an NH2 via your choice
of 1 for -ter?

Mark


On Mon, Jan 20, 2014 at 3:01 PM, Albert <mailmd2011 at gmail.com> wrote:

> Here are the atoms mentioned in the log file:
>
>      1        NH2     19    THR      N      1      -0.96 14.007   ; qtot
> -0.96
>      3        CT1     19    THR     CA      4       0.19 12.011   ; qtot
> -0.09
>      4        CT1     19    THR     CB      6       0.14 12.011   ; qtot
> 0.14
>      5        HB1     19    THR     HA      5       0.09 1.008   ; qtot 0
>
>
>
>
> On 01/19/2014 09:46 PM, Justin Lemkul wrote:
>
>>
>> OK, now please provide the rest of the information I asked for in my
>> other email:
>>
>> "What are those atoms and what are their types?"
>>
>> Only you know what your topology is.  Please make it easy and expedient
>> to help us to help you!
>>
>> -Justin
>>
>
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