On Nov 28, 2016, at 9:26 PM, wrote:
> Date: Tue, 29 Nov 2016 11:26:08 +0900
> From:
> To: gmx-us...@gromacs.org
> Subject: Re: [gmx-users] topolbuild ( Failing to read oxygen in H2O )
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>
> Dear Bruce D. R
.kth.se
>> Subject: [gmx-users] topolbuild ( Failing to read oxygen in H2O )
>> Message-ID: <07c401c0-1755-433c-9e89-c7a9e8a87...@keio.jp>
>> Content-Type: text/plain; charset=us-ascii
>>
>> Dear gromacs users
>>
>> I have a question why topolbuild fails t
On Nov 26, 2016, at 4:19 AM, wrote:
> Date: Sat, 26 Nov 2016 17:24:56 +0900
> From:
> To: gromacs.org_gmx-users@maillist.sys.kth.se
> Subject: [gmx-users] topolbuild ( Failing to read oxygen in H2O )
> Message-ID: <07c401c0-1755-433c-9e89-c7a9e8a87...@keio.jp>
Dear David van der Spoel
Thank you for giving me advice.
I'll choose TIP4P/Ice model and write its parameters on the topology files.
Sincerely.
Keisuke Ohki, senior student.
Dept. applied physics and physico-informatics., Keio University.
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On 26/11/16 09:24, 大木啓輔 wrote:
Dear gromacs users
I have a question why topolbuild fails to read oxygen in H2O.
I want to make a topology file of methane hydrate structure with topolbuild and
run simulation in gromacs.
For these simple molecules you want hand-tuned force fields not
automatic
Dear gromacs users
I have a question why topolbuild fails to read oxygen in H2O.
I want to make a topology file of methane hydrate structure with topolbuild and
run simulation in gromacs.
I used following command line:
./topolbuild -n ../HYDRATE_A -dir ../dat/gromacs -ff oplsaa -purge 0
.mol2
