Yes.
I did it already. But it did not work.
in topol.top file,
;Include topology
#include "HO.itp"
Thanks,
lina
From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] on behalf
of Dallas Warren [dallas.war...@monash.edu]
Sent: Tuesday, September 14, 2010 12:48 PM
To: Discussion list for GROMACS users
Subject: RE: [gmx-users] how to let the grompp finding library from
workingdirectory first.
What is the contents of your topol.top and HO.itp file? Does the topol.top
“include” the HO.itp in it?
To have an “included topology file” (.itp) file processed by grompp, it has to
be directed to it. This is typically done by using a #include “HO.itp” line
within the topol.top file.
Catch ya,
Dr. Dallas Warren
Medicinal Chemistry and Drug Action
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.war...@monash.edu
+61 3 9909 9304
-
When the only tool you own is a hammer, every problem begins to resemble a nail.
From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] On
Behalf Of #ZHAO LINA#
Sent: Tuesday, 14 September 2010 2:33 PM
To: Discussion list for GROMACS users
Subject: [gmx-users] how to let the grompp finding library from
workingdirectory first.
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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