[gmx-users] grompp, energy minimization,, output file error

[Dallas B. Warren]

For starters there is no residue name in your .gro file, you simply have a number.  First column should be …

1HEX  C1
1HEX C2
.
.
.
1HEX H14
2HEX C1

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at pharm.monash.edu.au
+61 3 9903 9167
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When the only tool you own is a hammer, every problem begins to resemble a nail.