[gmx-users] calculation without box

[rob yang]

Indeed I have ran into problems. The molecule blows up on me whenever I try 
to calculate the energy. My input em.mdp is:
cpp                 =  /lib/cpp
define              =  -DFLEXIBLE
constraints	    = none
integrator          =  cg
dt		    = 0.002
nsteps              =  1;100000
nstlist             =  10
ns_type             =  grid
rlist               =  0.8
rcoulomb            =  1.4
rvdw                =  1.4

the output of the program after mdrun is:
Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 2 steps.

my input .gro file is fine by visual checking using vmd, but the output 
blows up with a high energy.

>From: Yang Ye <leafyoung81-group at yahoo.com>
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>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: Re: [gmx-users] calculation without box
>Date: Sat, 11 Mar 2006 01:21:44 +0800
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>It can be possibly done as you said... =) You may have your difficulty in 
>this but not specified in the mail.
>Use nstep=1 to calculate the energy.
>
>Yang Ye
>
>rob yang wrote:
>>Hi list,
>>is there a way to calculate the energy of a given molecule without having 
>>to put it in a periodic box?.. thanks
>>
>>Rob
>>
>>
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