[gmx-users] minimization with conjugate gradients(cg)

Mark Abraham Mark.Abraham at anu.edu.au
Wed Nov 30 13:02:54 CET 2005

Rongliang Wu wrote:
> Hello gmx-users,
> 	i have set constraints=none, but i still cannot use conjugate gradient for my Energy minimization. warnings and errors are as follows:
> sur.itp:134:87 warning: no new line at end of file
> ERROR:can not do conjugate gradient with constraints(6540)

So, find out what sur.itp is being included by, what sur.itp is useful
for, whether somebody modified it (possibly badly), etc.


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