vivek sharma wrote:
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.
Probably by correctly installing the information about ions. See the
website from which you got the AMBER port.
Mark
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