Hi All, I am trying to run the tutorial " http://code.google.com/p/acpypi/wiki/TutorialAcpypi4Gromacs"; for using ACPYPI generated topology with GROMACS. I am using amber99sb forcefield for one docked complex. It is running successfully upto genion and giving error while doing grompp for energy minimization ---------- ------------------------------------------------------- Program grompp_d, VERSION 4.0.5 Source code file: toppush.c, line: 1641
Fatal error: No such moleculetype Na ------------------------------------------------------- I tried adding ions entries from amber99sb.rtp to ions.itp and ended up with same error. I tried instruction given at " http://www.mail-archive.com/[email protected]/msg20965.html"; which also resulted in same error. I was able to successfully perform EM as well as MD without adding ions i.e bypassing the genion step. Please, suggest me the way to get rid of this error. With thanks, Vivek
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