g_gmx-users digest..."
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> Today's Topics:
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>1. Re: top parameters for pluronic f127 (Andrian Saputra)
>2. Re: top parameters for pluronic f127 (Andrian Saputra)
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>
aputra <andrian.c...@gmail.com>
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] top parameters for pluronic f127
Message-ID:
<calw802k-qyfemakgx52yf5wspxm66s5q9ghtud3m6gmh6r-...@mail.gmail.com>
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I have the same problem.. but gasteiger is less a
I got the idea...
May be you can consider this webpage:
webchem.ncbr.muni.cz/Platform/ChargeCalculator#bio-more
For efficiently generating charges into large molecules
Pada tanggal 5 Jun 2016 10.52, "Andrian Saputra"
menulis:
> I have the same problem.. but gasteiger is
I have the same problem.. but gasteiger is less accurate... anyone can
suggest software quickly generating am1bcc, resp, esp charges for big
molecules ?
Pada tanggal 4 Jun 2016 00.51, "Alan" menulis:
> It's too big! It will never work.
>
> Try the following alternatives:
>
It's too big! It will never work.
Try the following alternatives:
- to use gasteiger charge (and then you get only the topology);
- as you said it's a polymer, take the smallest common unit, join 3 pieces
of it and get the topology/charges for it, use the middle unit to extend
the charge for all
-- Forwarded message --
From: SAKO MIRZAIE
Date: Fri, 3 Jun 2016 20:04:49 +0430
Subject: top parameters for pluronic f127
To: gromacs.org_gmx-users@maillist.sys.kth.se
Dear All,
I am trying to convert my mol2 file to amber99sb itp to do MD by
gromacs.
Dear All,
I am trying to convert my mol2 file to amber99sb itp to do MD by
gromacs. but, when I use ACPYPE software, it run and never finished.
my mol2 file is pluronic F127 and contains 2500 atoms. this structure
is a polymer and huge in size. how can I get an itp file for my
polymer? How can I
Dear All,
I am trying to convert my mol2 file to amber99sb itp to do MD by
gromacs. but, when I use ACPYPE software, it run and never finished.
my mol2 file is pluronic F127 and contains 2500 atoms. this structure
is a polymer and huge in size. how can I get an itp file for my
polymer? How can I
Dear All,
I am trying to convert my mol2 file to amber99sb itp to do MD by
gromacs. but, when I use ACPYPE software, it run and never finished.
my mol2 file is pluronic F127 and contains 2500 atoms. this structure
is a polymer and huge in size. how can I get an itp file for my
polymer? How can I