AMBER Archive (2007)

Subject: Re: AMBER: Topology file problem in TI !

From: Pradipta Bandyopadhyay (pradipta_at_iitg.ernet.in)
Date: Thu Mar 08 2007 - 10:18:58 CST

You are right. I can save the prmtop file. Only not sure if the charge is
actually non-integral or not. I am checking the prmtop file carefully to
see the charges.

Thanks for your help.

 Pradipta

> On Thu, Mar 08, 2007, Pradipta Bandyopadhyay wrote:
>>
>> But since, leap is complaining the charge of the perturbed state is
>> non-integral, I can't save the topology file.
>
> I don't understand this: leap might print a warning about charges, but
> that in
> itself would not keep it from saving a prmtop file.
>
> ...dac
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber_at_scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu
>

-----------------------------------------------------------------------------------
This email was sent from IIT Guwahati Webmail. If you are not the intended recipient, please contact the sender by email and delete all copies; your cooperation in this regard is appreciated.
http://www.iitg.ernet.in
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu