[gmx-users] shell MD

Sergey gandalfgray at yandex.ru
Thu Jul 4 10:53:03 CEST 2013

Dear users,

I'm trying to run MD with SWM4-DP model (data from
http://virtualchemistry.org), but I always have error:
"Can not invert matrix, determinant =".

I did energy minimization etc. but it don't help...

May be someone have complete stuff of files for
shell MD, including .mdp file ?


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