[gmx-developers] inner loop and lennard-jones

David spoel at xray.bmc.uu.se
Wed Apr 30 21:52:56 CEST 2003

On Wed, 2003-04-30 at 19:37, Daniele Bemporad wrote:
> Hi all.
> I need to hack the gromacs code and modify the lennard-jones potential. I 
> have added print statements in each inner loop to see which of them was 
> involved in my simulation and to check the value of relevant variables. 
> In particular, it has turned out that the inner loop involved is the 
> inl3300. However, only the 1-4 interactions are printed out and there is 
> no way to find where and when the other non-bonded interactions are 
> calculated. Can anybody be of any help?

are you aware of the table potentials?

Otherwise Erik l. is very busy hacking the code such that it will be
easier to roll your own loop (pun intended).

> www interface or send it to gmx-developers-request at gromacs.org.
Groeten, David.
Dr. David van der Spoel, 	Dept. of Cell and Molecular 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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