AMBER Archive (2009)

Subject: Re: [AMBER] error in AMBer distance constraint

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Sun Oct 25 2009 - 21:38:23 CDT

is that "NMR DIDISTANTENT.FILE" in the input? I think you want to put the
restraint into a separate file, the one called dis.RST.
are you following a tutorial or sample file?

2009/10/25 xuemeiwang1103 <xuemeiwang1103_at_163.com>

> Hi,
> I want constrain a distance in my system, but when I ran the input file,
> there are some errors in my output file. here is my input file:
> &cntrl
> imin=1,maxcyc=10000,ncyc=2000,
> ntb=1,igb=0,ntr=1,
> cut=8.0,
> ntpr=100,
> nmropt=1,
> &end
> &wt type='REST',istep1=1,istep2=10000,
> value1=1.0,
> value2=1.0,&end
> &wt type='END'/
> LISTOUT=RST.OUT
> DISANG=dis.RST
> NMR DISTANTENT.FILE
> &rst iat= 9292, 7786, r1= 1.5, r2= 2.5, r3 = 3.0, r4 = 5.0, rk2=10.0,
> rk3=10.0, ir6=1, /
> &ENd
> and here is errors in my out put file:
> 5. REFERENCE ATOM COORDINATES
>
>
> ----- READING GROUP 1; TITLE:
> NMR DISTANTENT.FILE
>
> rfree: Error decoding variable 1 3 from:
> &rst
> this indicates that your input contains
>
> incorrect information
>
> field 1 was supposed to
> have a (1=character, 2=integer, 3=decimal) value
>
> I hope that someone can help me to deal with this trouble, thank you!!!
>
>
>
>
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