[gmx-users] mismatch sol.gro/topol.gro

Dallas Warren dallas.warren at monash.edu
Wed Nov 28 22:10:34 CET 2018


Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
When the only tool you own is a hammer, every problem begins to resemble a nail.
On Thu, 29 Nov 2018 at 04:43, Francesco Pietra <chiendarret at gmail.com> wrote:
> I am preparing (as a newcomer to gromacs) a complex of a protein with two
> ligands. One is the universal GDP, the other one a diterpenoid. GROMCS2018,
> The output of addions complains about GDP.prm (the GDP.str of CGenFF origin
> had no problems for NAMD/CHARMM36) and (because of this, or not) there is a
> mismatch of ion number
> Fatal error:
> number of coordinates in coordinate file (complex_solv.gro, 51025)
>              does not match topology (topol.top, 51137).
> Attached the full output. Grateful for advice
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