[gmx-users] NEMD problem and analysis on-fly

David van der Spoel spoel at xray.bmc.uu.se
Mon Mar 4 08:42:07 CET 2002

On Sun, 3 Mar 2002, Rui Qiao wrote:

>Dear all:
>	Thanks David and Erik's respond to my previous question, I think I
>will write a small code to insert into Gromacs to do the analysis. 
>	On my way doing this, I occassionally met some new questions. I
>notice that there are certain situations (e.g. position update in
>update()), there are codes like:
>	if (bNEMD) {
>	.....
>	.....
>	}
>	I also find out that bNEMD is 1 only if there is accleration in
>the system. 
>	Since I am using some other force (external electric field) to do
>the NEMD, I want to know what the difference when it is NEMD and when it
>is not? 
The naming is maybe not optimal. Maybe bNEMD should be renamed to bACCEL
or something like that. The electric field stuff is in sim_util.c

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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