[gmx-users] compiling

David van der Spoel spoel at xray.bmc.uu.se
Mon Feb 17 14:02:34 CET 2003

On Mon, 2003-02-17 at 10:22, Nguyen Hoang Phuong wrote:
> Dear All,
> since I'm writing the code to include the Urey-Bradley term into GROMACS,
> I need to test it very often and I have to compile the whole program very
> often too. It takes a lot of time. Is there anyway to save time?
You only have to use make, but not make clean. COmpiling can not take
more than a few minutes:
cd gmxlib; make
cd kernel; make mdrun

then you test the mdrun version in kernel directly (without installing

> Another question: I would like to have the total potential energy at every
> step on the trajectory. Is there anyway to obtaine that?
nstener = 1

> Thanks in advance.
> Phuong
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Groeten, David.
Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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