On Mon, Feb 1, 2016 at 1:25 AM, Fatemeh Sadat Alavi <f_alavi.sbu.ac.ir>
wrote:
> Hi
> I have one question about doing MM in gaussian with amber method.
> my structure has iron, I calculated ESP charge and made .frcmod by
> antechamber until put them in the end of input file for MM setup( to
> complete missing parameter).
> but I have this error:
> Read MM parameter file:
> Define FE 1
> Define CD 2
> Wrong or no center in RdPar.
> Error termination via Lnk1e in /share/apps/g09d/g09/l101.exe
>
It seems like you are trying to run the MD within Gaussian itself? If so,
this is the wrong list to ask that question. Most of the experts here know
how to use Amber to run dynamics and would have little use for running
dynamics with Gaussian. Note, you can run MD with sander and use Gaussian
for the QM part through an external interface -- you can always try that if
you want to.
I suggest trying the Gaussian help instead, wherever that might be.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Feb 01 2016 - 06:30:06 PST
