<P>
Dear Gromacs users,<BR>
<BR>
Thanks for the messages.<BR>
<BR>
Tsjerk,<BR>
<BR>
I was not aware that capital letters denote unpolite. I just used them to highlight the problem so others can easily pick out. Thanks for the suggestions as well.<BR>
<BR>
I modified the file:<BR>
*******************************************************************<BR>
<BR>
cpp = /lib/cpp<BR>
define = -DPOSRES -DFLEX_SPC<BR>
constraints = none<BR>
morse = no<BR>
integrator = steep<BR>
nsteps = 2000<BR>
; Energy minimizing<BR>
emtol = 100<BR>
emstep = 0.00001<BR>
nstcomm = 1<BR>
nstlist = 10<BR>
ns_type = grid<BR>
pbc = xyz<BR>
rlist = 0.8<BR>
coulombtype = pme<BR>
rcoulomb = 0.8<BR>
vdw-type = cut-off<BR>
rvdw = 0.8<BR>
nstenergy = 10<BR>
Tcoupl = no<BR>
Pcoupl = no<BR>
gen_vel = no<BR>
*************************************************<BR>
<BR>
<BR>
But the message is the same.<BR>
<BR>
<BR>
As Dallas and others mentioned, I attach the last part of myt .gro file<BR>
<BR>
<BR>
<BR>
*****************************************************************<BR>
<BR>
<BR>
<BR>
245SOL LP2 1225 0.977 -0.910 0.116<BR>
246SOL OW 1226 0.927 -0.946 0.484<BR>
246SOL HW1 1227 0.985 -0.880 0.447<BR>
246SOL HW2 1228 0.852 -0.950 0.425<BR>
246SOL LP1 1229 0.907 -0.928 0.549<BR>
246SOL LP2 1230 0.960 -1.008 0.487<BR>
247SOL OW 1231 0.970 -0.641 -0.228<BR>
247SOL HW1 1232 1.010 -0.704 -0.169<BR>
247SOL HW2 1233 1.006 -0.556 -0.201<BR>
247SOL LP1 1234 0.900 -0.642 -0.221<BR>
247SOL LP2 1235 0.986 -0.655 -0.295<BR>
248SOL OW 1236 0.953 -0.556 0.247<BR>
248SOL HW1 1237 1.010 -0.481 0.233<BR>
248SOL HW2 1238 1.010 -0.624 0.284<BR>
248SOL LP1 1239 0.925 -0.578 0.186<BR>
248SOL LP2 1240 0.901 -0.540 0.292<BR>
249SOL OW 1241 0.974 -0.356 -0.452<BR>
249SOL HW1 1242 1.010 -0.438 -0.485<BR>
249SOL HW2 1243 1.010 -0.347 -0.364<BR>
249SOL LP1 1244 0.904 -0.359 -0.450<BR>
249SOL LP2 1245 0.993 -0.302 -0.493<BR>
250SOL OW 1246 0.981 -0.228 0.866<BR>
250SOL HW1 1247 1.010 -0.229 0.957<BR>
250SOL HW2 1248 1.010 -0.312 0.831<BR>
250SOL LP1 1249 1.010 -0.175 0.831<BR>
250SOL LP2 1250 0.911 -0.223 0.863<BR>
251SOL OW 1251 0.979 -0.053 -0.717<BR>
251SOL HW1 1252 0.884 -0.039 -0.721<BR>
251SOL HW2 1253 1.006 -0.053 -0.809<BR>
251SOL LP1 1254 0.994 -0.114 -0.686<BR>
251SOL LP2 1255 1.010 -0.001 -0.682<BR>
252SOL OW 1256 0.981 0.286 -0.345<BR>
252SOL HW1 1257 1.010 0.289 -0.254<BR>
252SOL HW2 1258 1.010 0.369 -0.383<BR>
252SOL LP1 1259 0.911 0.281 -0.349<BR>
252SOL LP2 1260 1.010 0.232 -0.379<BR>
253SOL OW 1261 0.968 0.619 -0.698<BR>
253SOL HW1 1262 0.886 0.667 -0.704<BR>
253SOL HW2 1263 0.942 0.531 -0.672<BR>
253SOL LP1 1264 1.010 0.648 -0.649<BR>
253SOL LP2 1265 1.002 0.618 -0.759<BR>
254SOL OW 1266 0.981 0.543 -0.103<BR>
254SOL HW1 1267 1.010 0.467 -0.054<BR>
254SOL HW2 1268 1.010 0.618 -0.051<BR>
254SOL LP1 1269 0.911 0.544 -0.110<BR>
254SOL LP2 1270 1.010 0.545 -0.167<BR>
255SOL OW 1271 0.985 0.378 0.613<BR>
255SOL HW1 1272 1.010 0.327 0.690<BR>
255SOL HW2 1273 0.890 0.377 0.613<BR>
255SOL LP1 1274 1.010 0.348 0.555<BR>
255SOL LP2 1275 1.010 0.443 0.617<BR>
256SOL OW 1276 0.981 0.516 0.287<BR>
256SOL HW1 1277 1.010 0.572 0.215<BR>
256SOL HW2 1278 1.010 0.562 0.366<BR>
256SOL LP1 1279 1.010 0.453 0.283<BR>
256SOL LP2 1280 0.911 0.510 0.287<BR>
257SOL OW 1281 0.847 0.408 0.942<BR>
257SOL HW1 1282 0.841 0.466 0.866<BR>
257SOL HW2 1283 0.941 0.407 0.964<BR>
257SOL LP1 1284 0.825 0.344 0.926<BR>
257SOL LP2 1285 0.810 0.433 0.996<BR>
258SOL OW 1286 0.983 0.951 0.741<BR>
258SOL HW1 1287 0.888 0.947 0.746<BR>
258SOL HW2 1288 1.001 1.010 0.668<BR>
258SOL LP1 1289 1.010 0.888 0.728<BR>
258SOL LP2 1290 1.010 0.976 0.800<BR>
0.00000 0.00000 0.00000<BR>
"out.gro" 1293L, 58138C <BR>
<BR>
********************************************<BR>
<BR>
<BR>
the system is tip5p water molecule.<BR>
<BR>
<BR>
regards,<BR>
Jestin Mandumpal
</P>
<br><br>
<Table border=0 Width=644 Height=57 cellspacing=0 cellpadding=0 style='font-family:Verdana;font-size:11px;line-height:15px;'><TR><td><a href='http://adworks.rediff.com/cgi-bin/AdWorks/click.cgi/www.rediff.com/signature-home.htm/1050715198@Middle5/1963542_1956431/1963047/1?PARTNER=3&OAS_QUERY=null target=new '><img src =http://imadworks.rediff.com/cgi-bin/AdWorks/adimage.cgi/1963542_1956431/creative_1963047.gif alt='Jeevansathi' border=0></a></td></TR></Table>