By the way, it looks that loadpdb has problems with understanding of pqr
files, when someone uses a command:
loadpqr prot prot.pqr
May somebody knows the more reliable way to read pqr into xleap/tleap?
Thanks!
On Thu, Jun 9, 2011 at 10:57 AM, Azat Mukhametov <azatccb.gmail.com> wrote:
> OK, thanks much!
>
>
> On Thu, Jun 9, 2011 at 10:50 AM, Daniel Sindhikara <sindhikara.gmail.com>wrote:
>
>> There is a very similar command to "loadpdb" it is called "loadpdb" :)
>> I don't think it reads in the charges from the pqr, but it should have the
>> correct atom naming so that when you load the same parm set that you put
>> in
>> for pdb2pqr it should have the same charges.
>> Give it a try!
>>
>> -Dan
>>
>>
>> On Thu, Jun 9, 2011 at 11:35 AM, Azat Mukhametov <azatccb.gmail.com>
>> wrote:
>>
>> > Hi All,
>> > Does anybody know, is it possible to use PQR file produced by PDB2PQR to
>> > prepare structures for MD simulation?
>> > Is here any command like "loadpdb", but for PQR file?
>> > Or any other way to perform conversion?
>> >
>> > Thanks!
>> > _______________________________________________
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>> >
>>
>>
>>
>> --
>> Dr. Daniel J. Sindhikara
>> Institute for Molecular Science
>> E-mail: sindhikara.gmail.com
>> Website: http://sites.google.com/site/dansindhikara/
>> --
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>>
>
>
>
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Received on Thu Jun 09 2011 - 00:00:03 PDT
