Hi Daniel,
The name of the atoms between the off file and the pdb file do not
match. I hope this helps.
Greetings,
Hector
El 2021-08-09 17:01, Daniel Konstantinovsky escribió:
> Hello Amber,
>
> I am trying to set up a simulation with a few urea molecules, not the
> whole
> urea box. I generated a .off lib file for a single urea molecule, which
> contains all the charges, etc. in the same order as in the 8Murea lib
> file.
> When I try to build a prmtop, tleap decides to start creating new atoms
> for
> the urea (this should be unnecessary) and then says "atom does not have
> a
> type" for all the urea atoms. How can I fix this? I'm attaching all
> relevant files.
>
> Thank you!
> Dan
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
--------------------------------------
Dr. Hector A. Baldoni
Profesor Titular (FQByF-UNSL)
Investigador Adjunto (IMASL-CONICET)
Area de Quimica General e Inorganica
Universidad Nacional de San Luis
Chacabuco 917 (D5700BWS)
San Luis - Argentina
hbaldoni at unsl dot edu dot ar
Tel.:+54-(0)266-4520300 ext. 6157
--------------------------------------
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Aug 09 2021 - 15:00:02 PDT
