[gmx-users] gromacs.org_gmx-users Digest, Vol 146, Issue 57

[amitbehra at chemeng.iisc.ernet.in]

Hello,
Thanks Tsjerk for the reply.So the equilibration needs to be run for some
more time.
Can I incorporate other force field in the membrane built from Charmm-GUI
if the atom names are same in the forcefield as used by Charmm-GUI ?

Regards,
Amit Behera
Dept. of Chemical Engg.,
IISc.

> Date: Mon, 13 Jun 2016 06:44:03 +0200
> From: Tsjerk Wassenaar <tsjerkw at gmail.com>
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Subject: Re: [gmx-users] Is charmm GUI ideal for membrane building
> Message-ID:
> 	<CABzE1SjmX9iHQ8gJXn6uoNus1qmFdQwJ93rToaG3rR97fEVm7w at mail.gmail.com>
> Content-Type: text/plain; charset=UTF-8
>
> Hi Amit,
>
> What membrane and what time scale are you talking about? Complex membranes
> may take microseconds to equilibrate.
>
> Cheers,
>
> Tsjerk
> On Jun 13, 2016 06:13, <amitbehra at chemeng.iisc.ernet.in> wrote:
>
>> Hello everyone,
>> I built a lipid membrane in Charmm-GUI and tried to equilibrate it in
>> GROMACS 5.1.2. But the total energy goes on decreasing. Is it normal or
>> should I try building the membrane by other methods.
>>
>> Thanks in advance,
>>
>> Amit Behera
>>