[gmx-users] how to let the grompp finding library from working directory first.

#ZHAO LINA# ZHAO0139 at e.ntu.edu.sg
Tue Sep 14 06:32:46 CEST 2010


The HO atom type was in the working directory .itp file.
How can I let the grompp work from searching the library of the working directory, not like this:

grompp -v -f minim.mdp -c dummy.pdb -p topol.top -o dummy.tpr

checking input for internal consistency...
processing topology...
Opening library file /usr/share/gromacs/top/ff_dum.itp
Generated 165 of the 1596 non-bonded parameter combinations

Program grompp, VERSION 4.0.7
Source code file: ../../../../src/kernel/toppush.c, line: 947

Fatal error:
Atomtype HO not found

Do I need add something in minim.mdp? Or maybe just some parts wrong I do not realise.

Thanks and best regards,

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100914/6467afd5/attachment.html>

More information about the gromacs.org_gmx-users mailing list