Hello,
Something happened last night and the .rst file was not written properly.
$ tail aMDrun4.prod_TIP4PEw.rst
0.9625415 0.1706161 0.6650124 0.0000000 0.0000000 0.0000000
0.1721388 0.2196533 0.0551643 -0.3876558 -1.0858787 1.4191623
0.2646266 0.1503588 0.3451819 0.0000000 0.0000000 0.0000000
0.1736023 -0.0859230 0.1177261 0.3061620 1.2165788 -0.3779053
0.2961747 0.1418119 0.0514149 0.0000000 0.0000000 0.0000000
0.2281355 0.1589981 0.1650354 0.6370269 -0.1198176 -0.1058050
-0.2302889 0.3526756 0.3229437 0.0000000 0.0000000 0.0000000
0.0577225 -0.3264827 -0.3354191 0.2751274 0.2888406 -0.1242396
-0.5061524 -0.9011211 -0.4759630 0.0000000 0.0000000 0.0000000
0.0329922 0.1884396 -0.1038786 -0.3615533 -0.9910244 0
So when I tried to restart the simulation I got the following error:
| ERROR: I could not understand line 71821
0.0329922 0.1884396 -0.1038786 -0.3615533 -0.9910244
0^.^.^.^.^.^.^.^.^.^.^.^.^.^.^.^.
Is it possible to create a .rst file from .prmtop and .crd to resume my
simulation?
Merry Christmas,
Thomas
--
======================================================================
Thomas Evangelidis
PhD student
University of Athens
Faculty of Pharmacy
Department of Pharmaceutical Chemistry
Panepistimioupoli-Zografou
157 71 Athens
GREECE
email: tevang.pharm.uoa.gr
tevang3.gmail.com
website: https://sites.google.com/site/thomasevangelidishomepage/
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Received on Tue Dec 25 2012 - 03:30:03 PST
