AMBER Archive (2006)

Subject: Re: AMBER: saveamberparams error in Amber9

From: Weihua Li (whli.ecust_at_gmail.com)
Date: Wed Jun 14 2006 - 21:15:03 CDT

Hi Thomas,
      There is no difference in leaprc.ff03 between amber 8 and amber 9. And
also the nobond parameters for these atom types are included in hem.frcmod.
       I don't know why leap gave the error message.

Regards,
weihua

2006/6/14, Thomas Steinbrecher <steinbrt_at_scripps.edu>:
>
> Hello Weihua,
>
> although you added them to your frcmod file, leap still doesn't find the
> types you added for the heme residue.
>
> are you sure that NP,NO,CX are included via addatomtypes{} in your
> leaprc.ff03? Maybe somebody added them to amber8 but then installed the
> new version and didn't include the additional types there.
>
> Do diff amber9/dat/leap/cmd/leaprc.ff03 amber8/dat/leap/cmd/leaprc.ff03
>
> and see if there is a difference.
>
> Also check if you also added van der waals parameters for the new types.
>
> Regards,
>
> Thomas
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-- 
Best regards,
Weihua

==============================
Weihua Li
Lab of Molecular Modeling and Design
School of Pharmacy
East China University of Science and Technology
Mailbox 268
130 Mei Long Road
Shanghai 200237,China
Tel:+86-21-64251190
E-mail: whli.ecust_at_gmail.com

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