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.
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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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