AMBER Archive (2008)

Subject: Re: AMBER: REDvIII_I_lack_of_charges_in_mol2

From: Karol Kaszuba (karolkaszub_at_gmail.com)
Date: Sun Oct 19 2008 - 08:00:35 CDT

Hello,

1) I was using RED vIII with the bugs. Right now I am doing a computation
again with
    corrected code - we will see.
2) Your number of MEP points might not go beyond the RESP limit....

  The esout_m1 contains:
  3421 7 8350100.9429592490

  a) If I understand well 3421 is a number of ESP(MEP) points?
  b) is it possible to compile RESP with bigger limit of MEP points?

3) I can run R.E.D. Server with R.E.D.-IV using your data ...
    Ok - thank you for your proposition - I will let you know about the
results on Monday.

Best regards,
Karol Kaszuba

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu