------------------------------
Message: 5
Date: Thu, 20 Aug 2015 20:29:42 +0000
From: Jorge Fernandez de Cossio Diaz <cos...@cim.sld.cu>
To: "gromacs.org_gmx-users@maillist.sys.kth.se"
<gromacs.org_gmx-users@maillist.sys.kth.se>
Subject: Re: [gmx-users] Broken protein chain: "WARNING: Listed
nonbonded interaction between particles ..."
Message-ID:
<fcd5150195922740996c04d9f8a6dfbb52c4c...@cimex2010mb1.cim.sld.cu>
Content-Type: text/plain; charset="us-ascii"
Tried using -merge interactive -chainsep id on pdb2gmx, but I still get the
same WARNING:
WARNING: Listed nonbonded interaction between particles 2897 and 2908
at distance 3f which is larger than the table limit 3f nm.
The energy minimization step prints this as a warning and proceeds, but when I
try to equilibrate the system later, the warning becomes an error and it
doesn't let me proceed, so this seems to be important. Also, it doesn't make
sense to me that 2897 and 2908 are interacting, because even though they are
consecutive (because of missing residues), they are very far apart in space.
So why is it that when I put the fragments into the same chain, the topology
creates this spurious interaction?
------------------------------
Message: 4
Date: Thu, 20 Aug 2015 19:00:29 +0000
From: Mark Abraham <mark.j.abra...@gmail.com>
To: gmx-us...@gromacs.org, "gromacs.org_gmx-users@maillist.sys.kth.se"
<gromacs.org_gmx-users@maillist.sys.kth.se>
Subject: Re: [gmx-users] Broken protein chain: "WARNING: Listed
nonbonded interaction between particles ..."
Message-ID:
<CAMNuMARXoFeT_HN0J57y2pt=gzatnzgb+11asgpm6dxvyq3...@mail.gmail.com>
Content-Type: text/plain; charset=UTF-8
Hi,
Yes, see pdbgmx -h about merge. Probably you want -merge interactive
-chainsep id
Mark
On Thu, Aug 20, 2015 at 8:39 PM Jorge Fernandez de Cossio Diaz <
cos...@cim.sld.cu> wrote:
Hi all,
I have a PDB file containing two proteins. One of the proteins has a long
stretch of missing residues. When I try to energy-minimize it, I get the
following:
WARNING: Listed nonbonded interaction between particles 2897 and 2908
at distance 3f which is larger than the table limit 3f nm.
Now, it turns out that atoms 2897 and 2908 belong to the residues between
which the missing sequence lies. They are very far apart (because the
missing stretch is quite long), so I don't think there should be any
interaction between them. However, this WARNING seems to be saying that for
some reason, the topology generated included an interaction between them,
probably because it interpreted that since the two residues are consecutive
in the PDB file, they are bonded (which they aren't, because of the missing
residues).
After trying some things, I realized that if I remove the option
"-chainsep id" from pdb2gmx when I generate the topology, I don't get this
warning. Instead, I get a bunch of topology files, each corresponding to a
fragment of each chain, instead of a topology per chain. This is very hard
to deal with, because, for example, if I want to make a position restrain
on the backbone of each chain, I have to keep track of each fragment
separately.
Is there a way to fix the WARNING above without having to remove the
option "-chainsep id" from pdb2gmx?
Thanks. Best,
cossio
---------------------------------------------------
---------------------------------------------------
[http://5.cim.co.cu/cim.gif]
------------------------------
Message: 6
Date: Thu, 20 Aug 2015 16:40:27 -0400
From: Justin Lemkul <jalem...@vt.edu>
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Broken protein chain: "WARNING: Listed
nonbonded interaction between particles ..."
Message-ID: <55d63b3b.6040...@vt.edu>
Content-Type: text/plain; charset=windows-1252; format=flowed
On 8/20/15 4:29 PM, Jorge Fernandez de Cossio Diaz wrote:
Tried using -merge interactive -chainsep id on pdb2gmx, but I still get the
same WARNING:
WARNING: Listed nonbonded interaction between particles 2897 and 2908
at distance 3f which is larger than the table limit 3f nm.
The energy minimization step prints this as a warning and proceeds, but when I
try to equilibrate the system later, the warning becomes an error and it
doesn't let me proceed, so this seems to be important. Also, it doesn't make
sense to me that 2897 and 2908 are interacting, because even though they are
consecutive (because of missing residues), they are very far apart in space.
So why is it that when I put the fragments into the same chain, the topology
creates this spurious interaction?
Because you're ignoring something physically relevant - you have missing
residues! pdb2gmx certainly gave "long bond" warnings when you produced the
topology. You need to model in the missing residues, otherwise the structure is
useless to you.
-Justin
------------------------------
Message: 4
Date: Thu, 20 Aug 2015 19:00:29 +0000
From: Mark Abraham <mark.j.abra...@gmail.com>
To: gmx-us...@gromacs.org, "gromacs.org_gmx-users@maillist.sys.kth.se"
<gromacs.org_gmx-users@maillist.sys.kth.se>
Subject: Re: [gmx-users] Broken protein chain: "WARNING: Listed
nonbonded interaction between particles ..."
Message-ID:
<CAMNuMARXoFeT_HN0J57y2pt=gzatnzgb+11asgpm6dxvyq3...@mail.gmail.com>
Content-Type: text/plain; charset=UTF-8
Hi,
Yes, see pdbgmx -h about merge. Probably you want -merge interactive
-chainsep id
Mark
On Thu, Aug 20, 2015 at 8:39 PM Jorge Fernandez de Cossio Diaz <
cos...@cim.sld.cu> wrote:
Hi all,
I have a PDB file containing two proteins. One of the proteins has a long
stretch of missing residues. When I try to energy-minimize it, I get the
following:
WARNING: Listed nonbonded interaction between particles 2897 and 2908
at distance 3f which is larger than the table limit 3f nm.
Now, it turns out that atoms 2897 and 2908 belong to the residues between
which the missing sequence lies. They are very far apart (because the
missing stretch is quite long), so I don't think there should be any
interaction between them. However, this WARNING seems to be saying that for
some reason, the topology generated included an interaction between them,
probably because it interpreted that since the two residues are consecutive
in the PDB file, they are bonded (which they aren't, because of the missing
residues).
After trying some things, I realized that if I remove the option
"-chainsep id" from pdb2gmx when I generate the topology, I don't get this
warning. Instead, I get a bunch of topology files, each corresponding to a
fragment of each chain, instead of a topology per chain. This is very hard
to deal with, because, for example, if I want to make a position restrain
on the backbone of each chain, I have to keep track of each fragment
separately.
Is there a way to fix the WARNING above without having to remove the
option "-chainsep id" from pdb2gmx?
Thanks. Best,
cossio
---------------------------------------------------
---------------------------------------------------
[http://5.cim.co.cu/cim.gif]
--
==================================================
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
==================================================
------------------------------
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[http://5.cim.co.cu/cim.gif]
