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Hello, <br>
<br>
<b>When trying to do CG minimization, I keep getting the following
error:</b><br>
<br>
Converted 0 out of 0 CUBICBONDS to morse bonds for mol 8<br>
processing coordinates...<br>
double-checking input for internal consistency...<br>
ERROR: can not do Conjugate Gradients with constraints (12309)<br>
There were 3 warnings<br>
-------------------------------------------------------<br>
Program grompp, VERSION 3.3.1<br>
Source code file: grompp.c, line: 1109<br>
<br>
Fatal error:<br>
There were 1 error(s) processing your input<br>
<br>
<b>Does anyone know what's going on here? <br>
<br>
In my mdp file, I have set:</b><br>
cpp = /usr/bin/cpp ; location of cpp on linux<br>
constraints = none<br>
integrator = cg<br>
nsteps = 1000<br>
;<br>
; Energy minimizing stuff<br>
;<br>
emtol = 100<br>
emstep = 0.01<br>
nstcgsteep = 1000<br>
nstcomm = 1<br>
morse = yes<br>
coulombtype = Shift<br>
vdw_type = Shift<br>
ns_type = grid<br>
rlist = 1.0<br>
rcoulomb = 1.2<br>
rvdw = 1.2<br>
rcoulomb_switch = 1.0<br>
<br>
<br>
rvdw_switch = 1.0<br>
epsilon_r = 6.0<br>
Tcoupl = no<br>
Pcoupl = no<br>
gen_vel = no<br>
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