[gmx-users] Error message

[Pandya, Akash]

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

-----Original Message-----
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...

http://www.gromacs.org/Documentation/Errors#Invalid_order_for_directive_xxx

For future reference, the list does not accept attachments.

-Justin

>
> Fatal error:
> Syntax error - File GLY.itp, line 7
> Last line read:
> '[ atomtypes ] '
> Invalid order for directive atomtypes
>
>
> Best regards,
>
> Akash
>
>
>

--
==================================================

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

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