Hi, 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, lina
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