in the
ffoplsaabon.itp.
Is there any other file I also need to mention those values?
Thanks,
Yao
From: Justin A. Lemkul jalem...@vt.edu
To: Discussion list for GROMACS users gmx-users@gromacs.org
Sent: Tuesday, August 23, 2011 2:07 PM
Subject: Re: [gmx-users] OPLS-AA
Yao Yao wrote:
Hi Justin,
Thanks for your last reply. Now it seems that OPLS has known the
atomtypes after I added those CA1, ... to ffoplsaanb.itp,
but after I claim all the angles, dihedrals, ... in the ffoplsaabon.itp,
it still gives errors like,
Back Off! I just backed up mdout.mdp to
to modify.
Thanks,
yao
From: Justin A. Lemkul jalem...@vt.edu
To: Discussion list for GROMACS users gmx-users@gromacs.org
Sent: Monday, August 29, 2011 3:41 AM
Subject: Re: [gmx-users] OPLS-AA Unknown Atomtype
Yao Yao wrote:
Hi Justin,
Thanks for your
*From:* Justin A. Lemkul jalem...@vt.edu
*To:* Discussion list for GROMACS users gmx-users@gromacs.org
*Sent:* Monday, August 29, 2011 3:41 AM
*Subject:* Re: [gmx-users] OPLS-AA Unknown Atomtype
Yao Yao wrote:
Hi Justin,
Thanks for your last reply. Now it seems that OPLS has
Hi all,
I am constructing a new molecule in OPLS force field. Though I modified
ffbonded.itp, ffnonbonded.itp, atomtypes.atp
aminoacids.rtp, it still gives error Unknown Molecule_Atomtype. I have opened
all the files in the OPLS force field but really do not see any other files I
could modify.
Yao Yao wrote:
Hi all,
I am constructing a new molecule in OPLS force field. Though I modified
ffbonded.itp, ffnonbonded.itp, atomtypes.atp
aminoacids.rtp, it still gives error Unknown Molecule_Atomtype. I have
opened all the files in the OPLS force field but really do not see any
other
Yao Yao wrote:
Hi Justin,
Thanks for your reply. Here is the exact error message,
Back Off! I just backed up mdout.mdp to ./#mdout.mdp.1#
checking input for internal consistency...
processing topology...
Opening library file
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