Re: [gmx-users] parameters of GppNHp

[Dd H]

Hi,
You should add "-nc" option to your antechamber command, which specifies
the net charge of your unit. You can type "antechamber -h" command to get
more information.

On 30 September 2016 at 16:47, Mark Abraham <mark.j.abra...@gmail.com>
wrote:

> Hi,
>
> You'll probably have better luck getting help with how to use AmberTools
> from the AmberTools documentation and the Amber mailing list. And search
> Google for that error message first, because it's probably been seen
> before.
>
> Mark
>
> On Fri, Sep 30, 2016 at 10:44 AM Anu George <g_...@blr.amrita.edu> wrote:
>
> > Hi everyone,
> > I am trying to do a simulation of "RAS G12V - PI 3-KINASE GAMMA COMPLEX"
> > which has the ligands 'GNP' and Mg2+. For GNP i tried to create the
> > topology by using antechamber giving input as GNP.pdb which was extracted
> > from the pdb file (1he8.pdb) but it is giving the error as
> > Error: cannot run "/home/anugeorge/amber16/bin/sqm -O -i sqm.in -o
> > sqm.out" of bcc() in charge.c properly, exit" when I run the command
> > antechamber -i GNP.pdb -fi pdb -fo ac -o GNP.ac -c bcc -s 2 -ek
> > grms_tol=0.005
> >
> > Please suggest a way to overcome this error"
> > Thanks in advance
> > Anu George
> >
> > - Original Message -
> > From: "Dd H" <ddhe...@gmail.com>
> > To: gmx-us...@gromacs.org
> > Sent: Wednesday, September 21, 2016 6:12:54 PM
> > Subject: Re: [gmx-users] parameters of GppNHp
> >
> > Hi Anu,
> > Not very sure what is your trouble. I can figure out two ways to get the
> > GppNHp parameters:
> > 1). Since GppNHp is very similar to GTP. We can borrow the most of
> > parameters from GTP (you can find GTP parameters in AMBER parameter
> > database), then derive the rest missing parameters or borrow them from
> GAFF
> > (I don't know whether it's right to mix them up in a molecule).
> > 2). Using GAFF entirely.
> >
> > Best regards,
> > Dading
> >
> > On 20 September 2016 at 23:54, Justin Lemkul <jalem...@vt.edu> wrote:
> >
> > >
> > >
> > > On 9/19/16 11:18 PM, Anu George wrote:
> > >
> > >> Hi everyone,
> > >> I am also working on simulation a protein-protein complex which has
> the
> > >> ligand GppNHp  molecule and an analogue of GTP.
> > >> I tried to build the topology using GAFF and antechamber. but it was
> not
> > >> working.
> > >> Please provide the details for obtaining the same
> > >>
> > >>
> > > You'll have to explain better what exactly you did and what didn't
> work.
> > > "It was not working" is a useless statement in any scientific field.
> > What
> > > did you do?  What failed?  If it's a problem with some external
> > > program/server, you need to consult its documentation, FAQs, and
> contact
> > > its developer(s) for help.  If it's a GROMACS problem (specific error
> > > message, difficulty putting parameters in the right format, etc) then
> > > describe the situation completely.
> > >
> > > -Justin
> > >
> > >
> > > Dading Huang- if you are able to create the topology and coordinate
> file
> > >> for the same please share the details
> > >>
> > >> Thanks in advance
> > >> Anu George
> > >>
> > >> - Original Message -
> > >> From: "Dd H" <ddhe...@gmail.com>
> > >> To: gmx-us...@gromacs.org
> > >> Sent: Monday, September 19, 2016 6:59:01 AM
> > >> Subject: Re: [gmx-users] parameters of GppNHp
> > >>
> > >> Thank you. I have found a tutorial and I will try to derive them.
> > >>
> > >> On 19 September 2016 at 00:40, Justin Lemkul <jalem...@vt.edu> wrote:
> > >>
> > >>
> > >>>
> > >>> On 9/18/16 3:37 AM, Dd H wrote:
> > >>>
> > >>> Hi everyone,
> > >>>> I want to simulate a protein-ligand complex. The ligand is a GppNHp
> > >>>> molecule and an analogue of GTP. I cannot find parameters of GppNHp
> in
> > >>>> AMBER parameter database (parameters of GTP are supplied there). Can
> > you
> > >>>> tell me how to get the parameters of GppNHp? Thank you in advance!
> > >>>>
> > >>>>
> > >>>> Derive them in a manner consistent with the parent AMBER force
> field.
> > >>> 

Re: [gmx-users] parameters of GppNHp

[Mark Abraham]

Hi,

You'll probably have better luck getting help with how to use AmberTools
from the AmberTools documentation and the Amber mailing list. And search
Google for that error message first, because it's probably been seen before.

Mark

On Fri, Sep 30, 2016 at 10:44 AM Anu George <g_...@blr.amrita.edu> wrote:

> Hi everyone,
> I am trying to do a simulation of "RAS G12V - PI 3-KINASE GAMMA COMPLEX"
> which has the ligands 'GNP' and Mg2+. For GNP i tried to create the
> topology by using antechamber giving input as GNP.pdb which was extracted
> from the pdb file (1he8.pdb) but it is giving the error as
> Error: cannot run "/home/anugeorge/amber16/bin/sqm -O -i sqm.in -o
> sqm.out" of bcc() in charge.c properly, exit" when I run the command
> antechamber -i GNP.pdb -fi pdb -fo ac -o GNP.ac -c bcc -s 2 -ek
> grms_tol=0.005
>
> Please suggest a way to overcome this error"
> Thanks in advance
> Anu George
>
> - Original Message -
> From: "Dd H" <ddhe...@gmail.com>
> To: gmx-us...@gromacs.org
> Sent: Wednesday, September 21, 2016 6:12:54 PM
> Subject: Re: [gmx-users] parameters of GppNHp
>
> Hi Anu,
> Not very sure what is your trouble. I can figure out two ways to get the
> GppNHp parameters:
> 1). Since GppNHp is very similar to GTP. We can borrow the most of
> parameters from GTP (you can find GTP parameters in AMBER parameter
> database), then derive the rest missing parameters or borrow them from GAFF
> (I don't know whether it's right to mix them up in a molecule).
> 2). Using GAFF entirely.
>
> Best regards,
> Dading
>
> On 20 September 2016 at 23:54, Justin Lemkul <jalem...@vt.edu> wrote:
>
> >
> >
> > On 9/19/16 11:18 PM, Anu George wrote:
> >
> >> Hi everyone,
> >> I am also working on simulation a protein-protein complex which has the
> >> ligand GppNHp  molecule and an analogue of GTP.
> >> I tried to build the topology using GAFF and antechamber. but it was not
> >> working.
> >> Please provide the details for obtaining the same
> >>
> >>
> > You'll have to explain better what exactly you did and what didn't work.
> > "It was not working" is a useless statement in any scientific field.
> What
> > did you do?  What failed?  If it's a problem with some external
> > program/server, you need to consult its documentation, FAQs, and contact
> > its developer(s) for help.  If it's a GROMACS problem (specific error
> > message, difficulty putting parameters in the right format, etc) then
> > describe the situation completely.
> >
> > -Justin
> >
> >
> > Dading Huang- if you are able to create the topology and coordinate file
> >> for the same please share the details
> >>
> >> Thanks in advance
> >> Anu George
> >>
> >> - Original Message -
> >> From: "Dd H" <ddhe...@gmail.com>
> >> To: gmx-us...@gromacs.org
> >> Sent: Monday, September 19, 2016 6:59:01 AM
> >> Subject: Re: [gmx-users] parameters of GppNHp
> >>
> >> Thank you. I have found a tutorial and I will try to derive them.
> >>
> >> On 19 September 2016 at 00:40, Justin Lemkul <jalem...@vt.edu> wrote:
> >>
> >>
> >>>
> >>> On 9/18/16 3:37 AM, Dd H wrote:
> >>>
> >>> Hi everyone,
> >>>> I want to simulate a protein-ligand complex. The ligand is a GppNHp
> >>>> molecule and an analogue of GTP. I cannot find parameters of GppNHp in
> >>>> AMBER parameter database (parameters of GTP are supplied there). Can
> you
> >>>> tell me how to get the parameters of GppNHp? Thank you in advance!
> >>>>
> >>>>
> >>>> Derive them in a manner consistent with the parent AMBER force field.
> >>> There are lots of ways to start going about this, e.g. online servers,
> >>> GAFF, antechamber, etc.
> >>>
> >>> -Justin
> >>>
> >>> --
> >>> ==
> >>>
> >>> 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
> >>>
> >>> jalem...@outerbanks.umaryland.edu | (410) 706-7441
> >>> http://mackerell.umaryland.edu/

Re: [gmx-users] parameters of GppNHp

[Anu George]

Hi everyone,
I am trying to do a simulation of "RAS G12V - PI 3-KINASE GAMMA COMPLEX" which 
has the ligands 'GNP' and Mg2+. For GNP i tried to create the topology by using 
antechamber giving input as GNP.pdb which was extracted from the pdb file 
(1he8.pdb) but it is giving the error as 
Error: cannot run "/home/anugeorge/amber16/bin/sqm -O -i sqm.in -o sqm.out" of 
bcc() in charge.c properly, exit" when I run the command 
antechamber -i GNP.pdb -fi pdb -fo ac -o GNP.ac -c bcc -s 2 -ek  grms_tol=0.005

Please suggest a way to overcome this error" 
Thanks in advance
Anu George

- Original Message -
From: "Dd H" <ddhe...@gmail.com>
To: gmx-us...@gromacs.org
Sent: Wednesday, September 21, 2016 6:12:54 PM
Subject: Re: [gmx-users] parameters of GppNHp

Hi Anu,
Not very sure what is your trouble. I can figure out two ways to get the
GppNHp parameters:
1). Since GppNHp is very similar to GTP. We can borrow the most of
parameters from GTP (you can find GTP parameters in AMBER parameter
database), then derive the rest missing parameters or borrow them from GAFF
(I don't know whether it's right to mix them up in a molecule).
2). Using GAFF entirely.

Best regards,
Dading

On 20 September 2016 at 23:54, Justin Lemkul <jalem...@vt.edu> wrote:

>
>
> On 9/19/16 11:18 PM, Anu George wrote:
>
>> Hi everyone,
>> I am also working on simulation a protein-protein complex which has the
>> ligand GppNHp  molecule and an analogue of GTP.
>> I tried to build the topology using GAFF and antechamber. but it was not
>> working.
>> Please provide the details for obtaining the same
>>
>>
> You'll have to explain better what exactly you did and what didn't work.
> "It was not working" is a useless statement in any scientific field.  What
> did you do?  What failed?  If it's a problem with some external
> program/server, you need to consult its documentation, FAQs, and contact
> its developer(s) for help.  If it's a GROMACS problem (specific error
> message, difficulty putting parameters in the right format, etc) then
> describe the situation completely.
>
> -Justin
>
>
> Dading Huang- if you are able to create the topology and coordinate file
>> for the same please share the details
>>
>> Thanks in advance
>> Anu George
>>
>> - Original Message -
>> From: "Dd H" <ddhe...@gmail.com>
>> To: gmx-us...@gromacs.org
>> Sent: Monday, September 19, 2016 6:59:01 AM
>> Subject: Re: [gmx-users] parameters of GppNHp
>>
>> Thank you. I have found a tutorial and I will try to derive them.
>>
>> On 19 September 2016 at 00:40, Justin Lemkul <jalem...@vt.edu> wrote:
>>
>>
>>>
>>> On 9/18/16 3:37 AM, Dd H wrote:
>>>
>>> Hi everyone,
>>>> I want to simulate a protein-ligand complex. The ligand is a GppNHp
>>>> molecule and an analogue of GTP. I cannot find parameters of GppNHp in
>>>> AMBER parameter database (parameters of GTP are supplied there). Can you
>>>> tell me how to get the parameters of GppNHp? Thank you in advance!
>>>>
>>>>
>>>> Derive them in a manner consistent with the parent AMBER force field.
>>> There are lots of ways to start going about this, e.g. online servers,
>>> GAFF, antechamber, etc.
>>>
>>> -Justin
>>>
>>> --
>>> ==
>>>
>>> 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
>>>
>>> jalem...@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-requ...@gromacs.org.
>>>
>>>
> --
> ==
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
&

Re: [gmx-users] parameters of GppNHp

[Dd H]

Hi Anu,
Not very sure what is your trouble. I can figure out two ways to get the
GppNHp parameters:
1). Since GppNHp is very similar to GTP. We can borrow the most of
parameters from GTP (you can find GTP parameters in AMBER parameter
database), then derive the rest missing parameters or borrow them from GAFF
(I don't know whether it's right to mix them up in a molecule).
2). Using GAFF entirely.

Best regards,
Dading

On 20 September 2016 at 23:54, Justin Lemkul <jalem...@vt.edu> wrote:

>
>
> On 9/19/16 11:18 PM, Anu George wrote:
>
>> Hi everyone,
>> I am also working on simulation a protein-protein complex which has the
>> ligand GppNHp  molecule and an analogue of GTP.
>> I tried to build the topology using GAFF and antechamber. but it was not
>> working.
>> Please provide the details for obtaining the same
>>
>>
> You'll have to explain better what exactly you did and what didn't work.
> "It was not working" is a useless statement in any scientific field.  What
> did you do?  What failed?  If it's a problem with some external
> program/server, you need to consult its documentation, FAQs, and contact
> its developer(s) for help.  If it's a GROMACS problem (specific error
> message, difficulty putting parameters in the right format, etc) then
> describe the situation completely.
>
> -Justin
>
>
> Dading Huang- if you are able to create the topology and coordinate file
>> for the same please share the details
>>
>> Thanks in advance
>> Anu George
>>
>> - Original Message -
>> From: "Dd H" <ddhe...@gmail.com>
>> To: gmx-us...@gromacs.org
>> Sent: Monday, September 19, 2016 6:59:01 AM
>> Subject: Re: [gmx-users] parameters of GppNHp
>>
>> Thank you. I have found a tutorial and I will try to derive them.
>>
>> On 19 September 2016 at 00:40, Justin Lemkul <jalem...@vt.edu> wrote:
>>
>>
>>>
>>> On 9/18/16 3:37 AM, Dd H wrote:
>>>
>>> Hi everyone,
>>>> I want to simulate a protein-ligand complex. The ligand is a GppNHp
>>>> molecule and an analogue of GTP. I cannot find parameters of GppNHp in
>>>> AMBER parameter database (parameters of GTP are supplied there). Can you
>>>> tell me how to get the parameters of GppNHp? Thank you in advance!
>>>>
>>>>
>>>> Derive them in a manner consistent with the parent AMBER force field.
>>> There are lots of ways to start going about this, e.g. online servers,
>>> GAFF, antechamber, etc.
>>>
>>> -Justin
>>>
>>> --
>>> ==
>>>
>>> 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
>>>
>>> jalem...@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-requ...@gromacs.org.
>>>
>>>
> --
> ==
>
> 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
>
> jalem...@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-requ...@gromacs.org.
>
-- 
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* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

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Re: [gmx-users] parameters of GppNHp

[Justin Lemkul]

On 9/19/16 11:18 PM, Anu George wrote:

Hi everyone,
I am also working on simulation a protein-protein complex which has the ligand 
GppNHp  molecule and an analogue of GTP.
I tried to build the topology using GAFF and antechamber. but it was not 
working.
Please provide the details for obtaining the same



You'll have to explain better what exactly you did and what didn't work.  "It 
was not working" is a useless statement in any scientific field.  What did you 
do?  What failed?  If it's a problem with some external program/server, you need 
to consult its documentation, FAQs, and contact its developer(s) for help.  If 
it's a GROMACS problem (specific error message, difficulty putting parameters in 
the right format, etc) then describe the situation completely.


-Justin


Dading Huang- if you are able to create the topology and coordinate file for 
the same please share the details

Thanks in advance
Anu George

- Original Message -
From: "Dd H" <ddhe...@gmail.com>
To: gmx-us...@gromacs.org
Sent: Monday, September 19, 2016 6:59:01 AM
Subject: Re: [gmx-users] parameters of GppNHp

Thank you. I have found a tutorial and I will try to derive them.

On 19 September 2016 at 00:40, Justin Lemkul <jalem...@vt.edu> wrote:




On 9/18/16 3:37 AM, Dd H wrote:


Hi everyone,
I want to simulate a protein-ligand complex. The ligand is a GppNHp
molecule and an analogue of GTP. I cannot find parameters of GppNHp in
AMBER parameter database (parameters of GTP are supplied there). Can you
tell me how to get the parameters of GppNHp? Thank you in advance!



Derive them in a manner consistent with the parent AMBER force field.
There are lots of ways to start going about this, e.g. online servers,
GAFF, antechamber, etc.

-Justin

--
==

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

jalem...@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-requ...@gromacs.org.



--
==

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

jalem...@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

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mail to gmx-users-requ...@gromacs.org.

Re: [gmx-users] parameters of GppNHp

[Anu George]

Hi everyone,
I am also working on simulation a protein-protein complex which has the ligand 
GppNHp  molecule and an analogue of GTP.
I tried to build the topology using GAFF and antechamber. but it was not 
working.
Please provide the details for obtaining the same

Dading Huang- if you are able to create the topology and coordinate file for 
the same please share the details

Thanks in advance
Anu George 

- Original Message -
From: "Dd H" <ddhe...@gmail.com>
To: gmx-us...@gromacs.org
Sent: Monday, September 19, 2016 6:59:01 AM
Subject: Re: [gmx-users] parameters of GppNHp

Thank you. I have found a tutorial and I will try to derive them.

On 19 September 2016 at 00:40, Justin Lemkul <jalem...@vt.edu> wrote:

>
>
> On 9/18/16 3:37 AM, Dd H wrote:
>
>> Hi everyone,
>> I want to simulate a protein-ligand complex. The ligand is a GppNHp
>> molecule and an analogue of GTP. I cannot find parameters of GppNHp in
>> AMBER parameter database (parameters of GTP are supplied there). Can you
>> tell me how to get the parameters of GppNHp? Thank you in advance!
>>
>>
> Derive them in a manner consistent with the parent AMBER force field.
> There are lots of ways to start going about this, e.g. online servers,
> GAFF, antechamber, etc.
>
> -Justin
>
> --
> ==
>
> 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
>
> jalem...@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-requ...@gromacs.org.
>
-- 
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* Please search the archive at 
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mail to gmx-users-requ...@gromacs.org.

Re: [gmx-users] parameters of GppNHp

[Dd H]

Thank you. I have found a tutorial and I will try to derive them.

On 19 September 2016 at 00:40, Justin Lemkul  wrote:

>
>
> On 9/18/16 3:37 AM, Dd H wrote:
>
>> Hi everyone,
>> I want to simulate a protein-ligand complex. The ligand is a GppNHp
>> molecule and an analogue of GTP. I cannot find parameters of GppNHp in
>> AMBER parameter database (parameters of GTP are supplied there). Can you
>> tell me how to get the parameters of GppNHp? Thank you in advance!
>>
>>
> Derive them in a manner consistent with the parent AMBER force field.
> There are lots of ways to start going about this, e.g. online servers,
> GAFF, antechamber, etc.
>
> -Justin
>
> --
> ==
>
> 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
>
> jalem...@outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
>
> ==
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Re: [gmx-users] parameters of GppNHp

[Justin Lemkul]

On 9/18/16 3:37 AM, Dd H wrote:

Hi everyone,
I want to simulate a protein-ligand complex. The ligand is a GppNHp
molecule and an analogue of GTP. I cannot find parameters of GppNHp in
AMBER parameter database (parameters of GTP are supplied there). Can you
tell me how to get the parameters of GppNHp? Thank you in advance!



Derive them in a manner consistent with the parent AMBER force field.  There are 
lots of ways to start going about this, e.g. online servers, GAFF, antechamber, etc.


-Justin

--
==

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

jalem...@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

==
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Re: [gmx-users] parameters of GppNHp

[Dd H]

I'm using AMBER force field.

On 18 September 2016 at 15:37, Dd H  wrote:

> Hi everyone,
> I want to simulate a protein-ligand complex. The ligand is a GppNHp
> molecule and an analogue of GTP. I cannot find parameters of GppNHp in
> AMBER parameter database (parameters of GTP are supplied there). Can you
> tell me how to get the parameters of GppNHp? Thank you in advance!
>
> Dading Huang
>
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[gmx-users] parameters of GppNHp

[Dd H]

Hi everyone,
I want to simulate a protein-ligand complex. The ligand is a GppNHp
molecule and an analogue of GTP. I cannot find parameters of GppNHp in
AMBER parameter database (parameters of GTP are supplied there). Can you
tell me how to get the parameters of GppNHp? Thank you in advance!

Dading Huang
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