From: abhijit ramachandran (abhi_adroit_at_yahoo.com)
Date: Mon Mar 23 2009 - 21:19:32 CDT
I was trying to run a gromacs simulation on namd but did not succeed to get it working, i have seen many unanswered previous questions, like this one http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/2527.html, was hoping someone answers this, has anyone run a simulation which runs in gromacs and then run in NAMD and obtained the same results. I get the following error
Syntax error <0 args> in ANGELS: #include "DNA.itp"
Below is DNA.top file, which i had mentioned in my run file as grotopfile. This simulation is working in gromacs, but i wanted to confirm the results in NAMD but not able to run it here, any suggestions welcome.
I tried removing the include statement mentioned here and copy pasted the .itp file into this .top file, then the error changed and the error was
MOLECULE DNA is UNDEFINED
Is the error, since the # is used for statements that are to be discarded in NAMD scripts, but # is used with 'include' to get the header files, so I have no idea why its giving this error.
This is the .top file
[ system ]
[ molecules ]
; name number
This is my config file:
cellBasisVector1 33.0 0.0 0.0
cellBasisVector2 0.0 33.0 0.0
cellBasisVector3 0.0 0.0 33.0
cellOrigin 0.0 0.0 0.0
Thanks in advance
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