How to retain structural water molecules during simulation.

Asked by Eze

 Iso-1-cytochrome c contains some water molecules that are of structural importance to the heme protein. I am interested in retaining these structural water molecules during simulation. I have not been successful. Each time I try running the water box (or water sphere) simulation with any water molecule not removed, I get an error message that reads, "HT HT OT needs angle parameter". But when I remove the water molecules, the simulation runs sucessfully.
However, I need to run the simulation with some water molecules retained. Please how can I do this?
Thanks
Eze

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Tom (tom6) said :
#1

Hi :)

I'm not sure i can help but which program are you using? have you tried using an alternative simulation program from synaptic package manager?

Good luck and regards from
Tom :)

Revision history for this message
Eze (eeobasi) said :
#2

Hi Tom, I am using NAMD software.
Thanks
Eze

----- Original Message -----
From: "Tom" <email address hidden>
To: <email address hidden>
Sent: Monday, July 13, 2009 12:09:19 PM GMT -06:00 US/Canada Central
Subject: Re: [Question #76874]: How to retain structural water molecules during simulation.

Your question #76874 on gedit in ubuntu changed:
https://answers.launchpad.net/ubuntu/+source/gedit/+question/76874

    Status: Open => Answered

Tom proposed the following answer:
Hi :)

I'm not sure i can help but which program are you using? have you tried
using an alternative simulation program from synaptic package manager?

Good luck and regards from
Tom :)

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Revision history for this message
Al Butler (al-butler) said :
#3

This any help? (from the NAMD mailing list)
http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/3207.html

Revision history for this message
Eze (eeobasi) said :
#4

Hi Peter,
Thanks for your efforts to assist me in this problem. I employed the suggestion made to Shirley on HT HT OT error message on TIP3. The simulation ran for some minutes and I got an error message that read "Killed".
Thanks
Eze

----- Original Message -----
From: "Al Butler" <email address hidden>
To: <email address hidden>
Sent: Monday, July 13, 2009 3:14:05 PM GMT -08:00 US/Canada Pacific
Subject: Re: [Question #76874]: How to retain structural water molecules during simulation.

Your question #76874 on gedit in ubuntu changed:
https://answers.launchpad.net/ubuntu/+source/gedit/+question/76874

    Status: Open => Answered

Al Butler proposed the following answer:
This any help? (from the NAMD mailing list)
http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/3207.html

--
If this answers your question, please go to the following page to let us
know that it is solved:
https://answers.launchpad.net/ubuntu/+source/gedit/+question/76874/+confirm?answer_id=2

If you still need help, you can reply to this email or go to the
following page to enter your feedback:
https://answers.launchpad.net/ubuntu/+source/gedit/+question/76874

You received this question notification because you are a direct
subscriber of the question.

Revision history for this message
Al Butler (al-butler) said :
#5

Eze,

I think you are more likely to resolve this issue by following instructions to join the NAMD mailing list and asking the question at that mailing list:
http://www.ks.uiuc.edu/Research/namd/mailing_list/

Revision history for this message
Tom (tom6) said :
#6

Hi :)

Have you been able to try the new Ubuntu 10.04 before it gets officially released?
http://www.ubuntulinux.org/testing/lucid/beta2
Trying it as a LiveCd or as an extra dual/multi-boot would be ideal. Developers and everyone are keen to try to iron out any problems before 10.04 gets officially released so you might find faster & more effective answers to your bug reports which would make 10.04 work better on your system for you

Thanks and regards from
Tom :)

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