AMBER Archive (2005)

Subject: Re: AMBER: fail of minimization in sander

From: wendy (chenchengwen_at_gmail.com)
Date: Thu Jun 16 2005 - 03:19:15 CDT

In fact I have no idea what is the meaning of " non-zero 10-12 coefficient".
There are a lots of parameters in my modified set. Even the parameters I
modifed are more than 10-12.

I modify the parameters with Xleap in the way Amber Tutorial 4 does. Can you
give me more suggestions?

Thank you very much!!

Wendy

----- Original Message -----
From: "Carlos Simmerling" <carlos_at_ilion.bio.sunysb.edu>
To: <amber_at_scripps.edu>
Sent: Wednesday, June 15, 2005 7:24 PM
Subject: Re: AMBER: fail of minimization in sander

> do you have 10-12 parameters in your modified set? if so, follow the
> directions.
> if not, then you are right that something has gone wrong when you
> modified the
> parameters.
>
> wendy wrote:
>
>> Dear Ross Walker,
>>
>> I try to get the output file by using one of my friends' single PC.
>> The output file is listed below. It seems that the way I form my
>> ".inpcrd"and ".prmtop" file by modifing the Amber parameters cause the
>> minimization problem. Would you give me some suggestions?
>>
>> ps: There are a platinum atom in my molecule. And that is why I have
>> modify the Amber parameters.
>>
>> Thank you!
>>
>>
>> Found a non-zero 10-12 coefficient, but source
>> was not compiled with -DHAS_10_12.
>> If you are using a pre-1994 force field, you
>> will need to re-compile with this flag.
>>
>
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