Re: which one is better to use - fixed atoms or constraints?

From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Wed Apr 14 2010 - 16:41:09 CDT

..the best thing about NAMD's constraints being that they are not
*actually* constraints.
[read more on this in the list archives]

Cheers,
Jerome

On 14 April 2010 21:21, Giacomo Fiorin <giacomo.fiorin_at_temple.edu> wrote:
> On a general basis, constraints are more advisable, especially if you use
> pressure coupling.  If you release them gradually through multiple
> consecutive jobs, it's an even better choice.
>
> There's a bunch of messages about this subject on the mailing list archives,
> if you want more details.
>
> Giacomo
>
> ---- ----
> Giacomo Fiorin
>   ICMS - Institute for Computational Molecular Science
>     Temple University
>     1900 N 12 th Street, Philadelphia, PA 19122
> mail:    giacomo.fiorin_at_gmail.com
> ---- ----
>
>
> On Wed, Apr 14, 2010 at 1:09 PM, Jignesh Patel <jbp087_at_gmail.com> wrote:
>>
>> Hello,
>>
>> I am doing molecular dynamics simalations of membrane protein.
>>
>> Fixed atoms or constraints, which one is better to use during
>> equilibration step?
>>
>> Thanxs
>> --
>> Best Wishes,
>> Jignesh Patel
>> Pharmacoinformatics,
>> NIPER
>
>

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