[gmx-users] charge correction in topology file from PRODRG
mahboobeh.eslami at yahoo.com
Mon Dec 9 07:46:22 CET 2013
thanks for your help
On Monday, December 9, 2013 1:44 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
On 12/8/13 6:18 AM, XAvier Periole wrote:
> For gromos ff you can also use the ATB server. From Alan Mark on Brisbane. It combine typography and non-bonded parameters all at once.
> It is not perfect but pretty good.
For those wondering about some potential implications of topology errors and how
to start going about fixing them, as well as an overview of some common QM
calculations one can do to try to calculate charges for new groups:
>> On Dec 8, 2013, at 8:27, Mahboobeh
Eslami <mahboobeh.eslami at yahoo.com> wrote:
>> hi all my friends
>> I use PRODRG and antechmber for building topology and coordinate files for my ligand separately.
>> i want to use GROMOS force field so i must to use the topology from PRODRG server. can i use the topology of antechamber for charge correction in topology fiel from PRODRG .
>> In general, are special principlesessential for charge correction in topology file from PRODRG
>> thanks for your help
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Justin A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
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