[AMBER] decomp bad atom type: fe

From: Abelak, Kavin <kabelak.rvc.ac.uk>
Date: Mon, 2 Nov 2015 14:44:49 +0000

Dear Amber Devs,

This error has been reported a fair few times before, as is the apparent solution.

I was just wondering whether the radii for Fe will be added in a future patch/update? I currently run my calculations on a GPU cluster and am thus unable to add the required lines to mdread2.F90 - and the admins are understandably reticent to modify the source code.

Or if there is another way to circumvent the need to add lines to the source, please let me know.

Many thanks,

Kavin Abelak
PhD Student
Comparative Biomedical Sciences
Royal Veterinary College
4 Royal College St
London NW1 0TU

[RVC Logo - link to RVC Website]<http://www.rvc.ac.uk> [Twitter icon - link to RVC (Official) Twitter] <http://twitter.com/RoyalVetCollege> [Facebook icon - link to RVC (Official) Facebook] <http://www.facebook.com/theRVC> [YouTube icon - link to RVC YouTube] <http://www.youtube.com/user/RoyalVetsLondon?feature=mhee> [Pinterest icon - link to RVC Pinterest] <http://pinterest.com/royalvetcollege/> [Instagram icon - link to RVC Instagram] <http://instagram.com/royalvetcollege>

This message, together with any attachments, is intended for the stated addressee(s) only and may contain privileged or confidential information. Any views or opinions presented are solely those of the author and do not necessarily represent those of the Royal Veterinary College (RVC). If you are not the intended recipient, please notify the sender and be advised that you have received this message in error and that any use, dissemination, forwarding, printing, or copying is strictly prohibited. Unless stated expressly in this email, this email does not create, form part of, or vary any contractual or unilateral obligation. Email communication cannot be guaranteed to be secure or error free as information could be intercepted, corrupted, amended, lost, destroyed, incomplete or contain viruses. Therefore, we do not accept liability for any such matters or their consequences. Communication with us by email will be taken as acceptance of the risks inherent in doing so.
AMBER mailing list
Received on Mon Nov 02 2015 - 07:00:03 PST
Custom Search