RE: AMBER: A Question about RESP

From: William Wei <william.phm.utoronto.ca>
Date: Mon, 15 Mar 2004 10:23:57 -0500

Hi Jiten,

I met the same problem while I tried to use antechamber.

The route section of Gaussian 98 input file is:
# B3LYP/6-31+G* pop=mk

I used antechamber, it gave message: Unit 10 Error on OPEN:
ANTECHAMBER.ESP

I used espgen:
        espgen -i Sub_TS_PM3MM_631_G_Eng.log -o Sub_TS_PM3MM_631_G_Eng.esp
It generate nothing, and gave no message.

Could you tell, what is wrong with my calculation?

Thanks,
William
  -----Original Message-----
  From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu]On Behalf Of
Jiten
  Sent: Saturday, March 06, 2004 9:55 PM
  To: amber.scripps.edu
  Subject: Re: AMBER: A Question about RESP


  Hai,

  You forget to put pop=mk in the Guassian input line. As as result there is
no esp point in your gaussian output file and you do not see anything in
your esp.out file. I am not dure if you need to use 6-31G** (Normally 6-31G*
is sufficient for resp charge fitting)

  You can try the following
  # hf(or b3lyp)/6-31g* 5d pop=(Minimal,MK) IOp(6/33=2, 6/41=10, 6/42=14)

  Iop(6/42) can be varied from 5 10 17 depennding on the size of your
molecule. As your molecules has only 17 atoms you can use 17.
pop=(Minimal,MK) --- > Minimal is optional. I think it is teh default.

  I hope it helps,

  Jiten
    ----- Original Message -----
    From: Ming-Hsun Ho
    To: amber.scripps.edu
    Sent: Sunday, March 07, 2004 12:28 AM
    Subject: Re: AMBER: A Question about RESP


    Hi, Jiten
    Thanks for your help!
    The Gaussian98 output file is
http://www.chem.ntnu.edu.tw/gla_xray_sp_z.log
    I can use it for generating *.ac, *resp1.in and *resp2.in well,
    so I think that the Gaussian98 output file is ok.
    But I still need your check again!

    Thanks again!

    Ming-Hsun Ho


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Received on Mon Mar 15 2004 - 15:53:00 PST
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