AMBER Archive (2008)

Subject: RE: AMBER: QM/MM: input conversion error

From: Pankaj R. Daga (pdaga_at_olemiss.edu)
Date: Thu Jan 24 2008 - 13:05:31 CST

Dear Dr. Dodson,

Thanks for the suggestion. However, even after changing the input file, I am
facing same error.

The error message mentions the position of mistake. "line 23, position 57"
The line 23 in the input file is

iqmatoms= '@3038-3043, 3050-3055, 7028-7039, 7053-7105',

Could you please suggest the way out?

Thanks and Regards

Pankaj

===============================================================
If your ship doesn't come in, swim out to it...Jonathan Winters
===============================================================
Pankaj R. Daga                 | 
Dept. of Medicinal Chemistry  |  e-mail:  pdaga_at_olemiss.edu
417 Faser Hall, |  fax:          +1-662-915-5638
University of Mississippi      |  phone:        +1-662-915-1853
University, MS, 38677-1848     | 
===============================================================

-----Original Message-----
From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf Of
M. L. Dodson
Sent: Thursday, January 24, 2008 12:32 PM
To: amber_at_scripps.edu
Subject: Re: AMBER: QM/MM: input conversion error

Pankaj R. Daga wrote:
> Dear Amber community,
>
>
>
> I am trying to run QM/MM MD simulations using amber9. I have carried out
> initial steps (Minimize / heat / equilibrate) system with pure classical
> mechanics (Thanks to Gustavo for his suggestions). Now I am trying to
> run equilibration using QM/MM. However, I am facing one error message
> with the input file. The error is as reported below:
>
>
>
> forrtl: severe (64): input conversion error, unit 5, file /XXX/eqlb3.in,
> line 23, position 57
>
>
>
> Here is input file, I am using for the simulations:
>
>
>
> QM/MM Equillibration Run
>
> &cntrl
>
> imin=0,
>
> irest=1,
>
> ntx=7,
>
> ntb = 2,
>
> ntp = 1
>
> ntr=0,
>
> ntc=1,
>
> ntf=1,
>
> tempi=300.00,
>
> temp0=300.00,
>
> ntt=3,
>
> gamma_ln=1.0,
>
> nstlim = 5000, dt= 0.002,
>
> ntpr = 50,
>
> ntwx = 50,
>
> ntwr = 50,
>
> cut = 10
>
> ifqnt = 1
>
> /
>
> &qmmm
>
> iqmatoms= '@3038-3043, 3050-3055, 7028-7039, 7053-7105',
>
> qmcharge=0,
>
> spin = 1

You left the comma of the preceeding line.

>
> qmtheory=1,
>
> qmshake=1,
>
> qm_ewald=1, qm_pme=1
>
> /
>
>
>
> I have checked with the character at (line 23, position 57), however, I
> could not understand, what was going wrong with that.
>
>
>
> Could you please let me know, there is something wrong in my input file?
>
>
>
> Your suggestions will be very helpful to me.
>
>
>
> Thanks and Regards
>
>
>
> Pankaj
>
>
>
> ===============================================================
> If your ship doesn't come in, swim out to it...Jonathan Winters
> ===============================================================
> Pankaj R. Daga |
> Dept. of Medicinal Chemistry | e-mail: pdaga_at_olemiss.edu
> 417 Faser Hall, | fax: +1-662-915-5638
> University of Mississippi | phone: +1-662-915-1853
> University, MS, 38677-1848 |
> ===============================================================
>
>
> 

-- 
M. L. Dodson
Business Email: activesitedynamics-at-comcast-dot-net
Personal Email:	mldodson-at-comcast-dot-net
Phone:	eight_three_two-56_three-386_one
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