Re: REMD using NAMD 2.13

From: Brian Radak (brian.radak_at_gmail.com)
Date: Mon Nov 20 2017 - 08:29:29 CST

The multiple copy and replica exchange algorithms all require MPI. They
will not work with multicore.

On Sat, Nov 18, 2017 at 7:03 PM, Aliasghar Alizadeh-Mojarad <
ali.alizadehmoj_at_gmail.com> wrote:

> Hello,
> Thanks for your reply. I found the answer. For running REMD, multi-core
> NAMD 2.13 which is now the only available version does not work.
>
> Best wishes,
> Ali
>
> On Sat, Nov 18, 2017 at 4:58 PM, Chitrak Gupta <chgupta_at_mix.wvu.edu>
> wrote:
>
>> Hi Aliasghar,
>>
>> Even older versions of NAMD can run REMD (I have used 2.10 and 2.12).
>> What error did you receive?
>>
>>
>> Chitrak.
>>
>> On Fri, Nov 17, 2017 at 7:02 PM, Aliasghar Alizadeh-Mojarad <
>> ali.alizadehmoj_at_gmail.com> wrote:
>>
>>> Dear users,
>>> I am writing to ask NAMD 2.13 is capable of running replica exchange MD
>>> (REMD)? I ran REMD with this Nightly version of NAMD but I got the error. I
>>> would appreciate any helps.
>>>
>>> Best wishes,
>>> Ali
>>> --
>>> Sincerely,
>>> Aliasghar Alizadeh-Mojarad
>>>
>>>
>>>
>>> <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail&utm_term=icon> Virus-free.
>>> www.avast.com
>>> <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail&utm_term=link>
>>> <#m_-1641165064215438793_m_4567443861780847536_m_2509296768397474837_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
>>>
>>
>>
>
>
> --
> Sincerely,
> Aliasghar Alizadeh-Mojarad
>
>

This archive was generated by hypermail 2.1.6 : Sun Dec 31 2017 - 23:21:47 CST