Re: question about NVE ensamble

From: Felipe Merino (felipe.merino_at_mpi-muenster.mpg.de)
Date: Thu Jul 18 2013 - 10:33:23 CDT

• Next message: Thomas Albers: "Re: Preventing rotation of a protein"
• Previous message: Ajasja Ljubetič: "Re: FW: water layer in membrane protein modeling"
• Maybe in reply to: Axel Kohlmeyer: "Re: question about NVE ensamble"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

By the way. You might also want to turn of the r-RESPA and use 1 fs as timestep to conserve your energy.

Best

Felipe

Axel Kohlmeyer <akohlmey_at_gmail.com> wrote:

>On Thu, Jul 18, 2013 at 8:56 AM, Hasan haska <hasanhaska_at_yahoo.com> wrote:
>> Dear NAMD Users,
>>
>> I want to perform md simulations in NVE ensamble.So I searched for some NVE
>> conf file examples, but I couldn't find any conf files to examine and use.
>> Could you please supply me some NVE conf file examples ?
>
>counter questions:
>
>what kind of ensemble would you have if you do an NVT ensemble without
>a thermostat? or NPT without barostat and thermostat?
>
>axel.
>
>>
>> Thanks for your help.
>
>
>
>--
>Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0
>International Centre for Theoretical Physics, Trieste. Italy.
>

• Next message: Thomas Albers: "Re: Preventing rotation of a protein"
• Previous message: Ajasja Ljubetič: "Re: FW: water layer in membrane protein modeling"
• Maybe in reply to: Axel Kohlmeyer: "Re: question about NVE ensamble"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Wed Dec 31 2014 - 23:21:26 CST