Re: [AMBER] About the QMMM simulation with LIO software

From: Jason Swails <>
Date: Mon, 17 Aug 2015 12:48:00 -0400

On Mon, Aug 17, 2015 at 12:21 PM, Yeng-Tseng Wang <>

> Dear Jason,
> Thanks for your help and I have overcome the problem. Then I want to use
> the mutiGPU version of lio to run QMMM simulation, but this can't work now.
> How could me modify the sander codes?

​sander/LIO integration is done through the external QM interface. The
relevant portions of the code in Amber are fairly contained -- look for the
file qm2_extern_lio_module.F90 (in $AMBERHOME/AmberTools/src/sander). You
will likely have to understand both the LIO code and the external QM
interface to make these modifications. You will probably have to know more
about LIO than Amber to get multi-GPU support working (hopefully one of the
LIO developers sees this email, but I don't think they regularly monitor
this email list).


Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Mon Aug 17 2015 - 10:00:02 PDT
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