AMBER Archive (2004)

Subject: Re: AMBER: sander error

From: Jiten (jiten_at_postech.ac.kr)
Date: Sat Oct 30 2004 - 02:58:33 CDT

Hello,

It shows that your crd (also top file) do not contain the box informations.
If your system doesn't require periodic boundary condition, set ntb=0
(default is ntb=1 for cosntant volume)

Jiten

----- Original Message -----
From: "Xiao He" <hx_at_itcc.nju.edu.cn>
To: "amber" <amber_at_scripps.edu>
Sent: Saturday, October 30, 2004 3:49 PM
Subject: AMBER: sander error

> Dear amber users,
>
> My crd and top files are from tleap
>
> Minimization with Cartesian restraints for the solute
> &cntrl
> imin=1,ncyc=30,maxcyc=1000,
> ntpr=5,
> ntr=1,
> &end
> Group input for restrained atoms
> 100.0
> RES 1 927
> END
> END
>
>
> --------------------------------------------------------------------------------
> 1. RESOURCE USE:
> --------------------------------------------------------------------------------
>
> | Flags:
> getting new box info from bottom of inpcrd
> | peek_ewald_inpcrd: Box info not found in inpcrd
>
> Thanks!
>
>
> 　　　　　　　　Xiao He
> 　　　　　　　　hx_at_itcc.nju.edu.cn
> 　　　　　　　　　　2004-10-30
>
>
>
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