AMBER Archive (2008)

Subject: AMBER: QM/MM: input conversion error

From: Pankaj R. Daga (pdaga_at_olemiss.edu)
Date: Thu Jan 24 2008 - 12:11:36 CST

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

  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 |
===============================================================

 

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu