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

Rui Qiao ruiqiao at ews.uiuc.edu
Sun Mar 3 22:19:37 CET 2002

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? 



Rui Qiao
Research Assistant
Beckman Institute, UIUC

More information about the gromacs.org_gmx-users mailing list