AMBER Archive (2005)

Subject: Re: AMBER: leap question

From: Kara Di Giorgio (kdigiorgio_at_sbcglobal.net)
Date: Sat Aug 06 2005 - 22:02:45 CDT


>> 1. I made a CR unit by creating the "crown" portion in antechamber,
>> loading it into xLeap and saving it as a unit. I created a unit
>> called
>> Ni and saved it. I loaded a pdb with the CR and the Ni, merging them,
> ^^^^^^^^^^^^^
>
> This is not so clear: what exactly to you mean by "merging them"? Did
> you use
> the "combine" command?
>>

I just loaded the two portions into xLeap (loadamberprep, etc) and then
used a pdb file containing info on both units to align them with each
other (NCH = loadpdb) command and then just used "saveoff NCH NCH.lib".
  I guess I should have used combine.

I've read the manual about combine and tried playing with xLeap since I
got your reply and have some questions.

1. Do I have to start over, or can I combine the two units within NCH
now?

2. If I have to start over, how can I use combine to combine them
AFTER aligning them to each other (because, by this time they are part
of a new unit defined in loadpdb)? Do I make any bonds between them
AFTER I combine them?

Thank you again for all your help.

Kara Di Giorgio

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