AMBER Archive (2008)

Subject: Re: AMBER: meet problems in adding ions and waterbox

From: David A. Case (
Date: Wed Apr 02 2008 - 11:37:05 CDT

On Tue, Apr 01, 2008, Qiang Li wrote:

> Are you saying that we can't use PGC for all amber versions? We are also
> doing some hydrodynamic simulation. My professor wrote the program and he
> said gcc is not good for our program.

I just don't understand. You should compile (once) LEaP using gcc. After
that, you can compile whatever other programs you might have with whatever
compiler you like. Why does the compiler you choose for Amber have anything
to do with the compiler you use to compile your professor's program?


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