[gmx-users] grompp erro

Mark Abraham mark.j.abraham at gmail.com
Tue Jan 21 12:16:09 CET 2014


My question related to your choice at the N terminus. Your existing atoms
seem to be a methylated amine, which you probably should not want to change.

Mark
On Jan 21, 2014 9:17 AM, "Albert" <mailmd2011 at gmail.com> wrote:

> On 01/21/2014 12:46 AM, Mark Abraham wrote:
>
>> Why are you trying to make a methylated amine into an NH2 via your choice
>> of 1 for -ter?
>>
>> Mark
>>
>
> yes, for the c-term. I delete the frist residue Thr from my pdb file, and
> the problem solved. It seems that this error related the Thr at n-term.
>
> best
> Albert
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