Hi
It is an error printed by the *make_crd_hg.f* file
if(NSUF_R.gt.0.and.NGR.ne.RREAL) then
print *,"Something wrong with NGR",NGR," ",RREAL
stop
I would suggest just double checking your mm_pbsa.in file to make sure that
you have specified the correct atom numbers for everything (i.e. complex,
receptor, ligand).
On Tue, Jun 22, 2010 at 11:47 AM, <lidansa.mail.ustc.edu.cn> wrote:
> Dear all:
> I use mm_pbsa.pl to perform alanine scaning, and I mutated two
> residues to ala. but received the error in alanine_scanning.log below. Is
> there anyone who has dealt with this issue before? thank you for your help!
> =>> Checking sanity
> Checking GENERAL
> Implicit SAS calc by sander
> Checking GC
> Checking AS
> Checking TRAJ
> Checking MM
> Checking PB
> Checking GB
>
> =>> Creating input
> Sander input
> PBSA input
> make_crd input
>
> =>> Creating coordinates
> Executing makecrd
>
> Amber8 Module: make_crg_hg
>
> usage: make_crd_hg < trajectory_file
>
> Box info found: 73.8120000000000 73.8120000000000
> 73.8120000000000
> Something wrong with NGR 3139 3149
>
>
> linda
>
>
>
>
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--
T. Dwight McGee Jr.
Quantum Theory Project
University of Florida
Graduate Student
dwight.mcgee.gmail.com
"Problems cannot be solved at the same level of awareness that created
them."
Albert Einstein
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Received on Tue Jun 22 2010 - 10:30:03 PDT
