[gmx-users] grompp erro
mark.j.abraham at gmail.com
Tue Jan 21 00:46:41 CET 2014
Why are you trying to make a methylated amine into an NH2 via your choice
of 1 for -ter?
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
> 3 CT1 19 THR CA 4 0.19 12.011 ; qtot
> 4 CT1 19 THR CB 6 0.14 12.011 ; qtot
> 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!
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