Re: Is it possible to print out the force of one specific atom?

From: Wenhao Liu (wenhao_at_uchicago.edu)
Date: Wed Nov 23 2011 - 08:59:10 CST

Hi Michelle,

Thank you very much for the prompt answer and I will see the TclForces module in detail.

The best wishes.
Wenhao
---- Original message ----
>Date: Wed, 23 Nov 2011 16:45:22 +0200
>From: Michelle Kuttel <mkuttel_at_gmail.com> (on behalf of Michelle Kuttel <mkuttel_at_cs.uct.ac.za>)
>Subject: Re: namd-l: Is it possible to print out the force of one specific atom?
>To: Wenhao Liu <wenhao_at_uchicago.edu>, namd-l_at_ks.uiuc.edu
>
>Hi Wenhao
>
>I think that the loadtotalforces command in the TclForces module should do that?
>
>regards
>Michelle
>
>-----------------------------
>Michelle Kuttel
>mkuttel_at_cs.uct.ac.za
>PH: +27 21 6505107
>-----------------------------
>
>
>
>
>On 23 Nov 2011, at 4:29 PM, Wenhao Liu wrote:
>
>> Hi,
>>
>> NAMD solve the Newton's equation for each atoms during the simulation. This means the force must be know in each steps, so can anybody tell me is there any solution or scripts that can be used to get or print out the list of the force of a specific atom during the simulation?
>>
>> Thanks a lot.
>> Wenhao
>>
>

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