You can use this link for ACPYPE:
http://webapps.ccpn.ac.uk/acpype/
First, you have to mail the author and then he would give you a user ID and
password.
On Fri, Aug 4, 2017 at 1:48 AM, Justin Lemkul wrote:
>
>
> On 8/3/17 8:53 AM, Souvik Dey wrote:
>
>> Yes, I saw the GROMACS website. But my
On 8/3/17 8:53 AM, Souvik Dey wrote:
Yes, I saw the GROMACS website. But my itp file has [atomtypes] first
followed by [moleculetypes]. So, I am still not getting what is the error.
All [atomtypes] (and more generally, any force field parameters) must appear
before *any* [moleculetype] di
write the ligand topology just after the forcefield parameter.
; Include forcefield parameters
#include "amber03.ff/forcefield.itp"
; Include ligand topology
#include "drg.itp"
On Thu, Aug 3, 2017 at 5:53 AM, Souvik Dey wrote:
> Yes, I saw the GROMACS website. But my itp file has [atomtypes]
Can you give web server link? I have tried but didn't find.
On Aug 3, 2017 5:53 AM, "Souvik Dey" wrote:
> Yes, using ACPYPE is pretty simple. They have a web server, where you can
> upload your PDB or MOL2 file, provide the charge and multiplicity and it
> gives you the output file.
>
> On Wed,
Yes, I saw the GROMACS website. But my itp file has [atomtypes] first
followed by [moleculetypes]. So, I am still not getting what is the error.
On Thu, Aug 3, 2017 at 2:52 PM, Souvik Dey wrote:
> Yes, using ACPYPE is pretty simple. They have a web server, where you can
> upload your PDB or MO
Yes, using ACPYPE is pretty simple. They have a web server, where you can
upload your PDB or MOL2 file, provide the charge and multiplicity and it
gives you the output file.
On Wed, Aug 2, 2017 at 7:03 PM, Justin Lemkul wrote:
>
>
> On 8/2/17 12:35 PM, Souvik Dey wrote:
>
>> Hi,
>>
>> I just gen
On 8/2/17 12:35 PM, Souvik Dey wrote:
Hi,
I just generated an itp file from ACPYPE. However, if I try to add ions it
shows the following error:
Fatal error:
Syntax error - File FAD.itp, line 3
Last line read:
'[ atomtypes ]'
Invalid order for directive atomtypes
Can somebody say how do I fi
Hi
Can you tell me, how have you used ACPYPE for itp.
On Aug 2, 2017 9:36 AM, "Souvik Dey" wrote:
> Hi,
>
> I just generated an itp file from ACPYPE. However, if I try to add ions it
> shows the following error:
>
> Fatal error:
> Syntax error - File FAD.itp, line 3
> Last line read:
> '[ atomt