[gmx-users] Fatal Error: 1 molecule of MeOH in 9 molecules of H2O

[Dallas B. Warren]

> Pure Methanol
>   648
>     1MeOH   Me1    1   1.090   1.374   0.894 -0.2255  0.0272 -0.0476
>     1MeOH    O2    2   1.205   1.439   0.863  0.3805 -0.9040  0.2153
>     1MeOH    H3    3   1.174   1.533   0.851  0.7376 -0.5702  1.7130

For starters there is only three atoms in the methanol .gro file, so the
second line should be "3" not "648".
 
Catch ya,

Dr. Dallas Warren
Lecturer
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at vcp.monash.edu.au
+61 3 9903 9073
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble
a nail.