[gmx-users] Error message
akash.pandya.15 at ucl.ac.uk
Thu May 18 18:47:16 CEST 2017
Sorry for replying on the wrong thread. I've read the errors documentation. The atomtypes directive does appear before any molecule types directive in my itp file. I tried changing the order it still comes up as an error
[ atomtypes ]
; name atomnum mass charge ptype sigma epsilon
CR 6 12.0110 0.0 A 0.387541 0.230120
CO2M 6 12.0110 0.0 A 0.356359 0.292880
HCMM 1 1.0079 0.0 A 0.235197 0.092048
HNRP 1 1.0079 0.0 A 0.040001 0.192464
NRP 7 14.0067 0.0 A 0.329632 0.836800
O2CM 8 15.9994 0.0 A 0.302905 0.502080
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf Of Justin Lemkul
Sent: 18 May 2017 17:00
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] Error message
On 5/18/17 11:57 AM, Pandya, Akash wrote:
> Hi all,
> I've been trying to figure out the error message below but I'm not getting anywhere. I have attached my relevant itp file. Please could someone tell me what is wrong with my itp file?
Googling the error usually turns something up...
For future reference, the list does not accept attachments.
> Fatal error:
> Syntax error - File GLY.itp, line 7
> Last line read:
> '[ atomtypes ] '
> Invalid order for directive atomtypes
> Best regards,
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul
Gromacs Users mailing list
* Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users