AMBER Archive (2009)

Subject: RE: [AMBER] PCL

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Sat Feb 28 2009 - 11:23:30 CST

Hi Waleed,

We need more info to be able to help here. Can you post details about how
you created the library for type CP / perchlorate - attach it if possible.
As well as the exact commands that you entered into leap, what your pdb file
looks like etc.

I assume you loaded both the lib file describing perchlorate as well as an
frcmod file describing the parameters for this type CP - i.e. the mass, VDW
as well as any bonds angles and dihedrals etc.

All the best
Ross

> -----Original Message-----
> From: amber-bounces_at_ambermd.org [mailto:amber-bounces_at_ambermd.org] On
> Behalf Of waleed zalloum
> Sent: Saturday, February 28, 2009 9:18 AM
> To: amber_at_ambermd.org
> Subject: [AMBER] PCL
>
> Dear Amber,
>
> I am trying to define perchlorate in xleap. I downloaded the needed files
> and then i tried to build the .crd and .top file for my compound after
> addions command. xleap gave me the following message: "could not find
> type:  CP
>
> Note: I built a library for the Cl atom with a type CP
>
> Is there any suggestion.
>
> Thank you in advance.
>
> Waleed
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER_at_ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber

_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber