Re: [AMBER] How to generate inpcrd and prmtop files for A and B mixed solution

From: 杨满意 <>
Date: Thu, 2 Nov 2017 20:52:03 +0800 (CST)

     How Can I generate FF and charge when use you recommanded workflow!
   ^^^^^^ ?? what is "mol1"? is this a typo?
This is a type mistake. is 'mol' not 'mol1'

At 2017-11-02 18:51:15, "David A Case" <> wrote:
>On Thu, Nov 02, 2017, 杨满意 wrote:
>>    Now I wanted to do MD simulation for A and B mixed solution.  
>The recommended workflow is this: use packmol or some other program to make
>a single PDB file that has all the molecules you wish to have in the system.
>Just use one "loadPdb" command to get this into tleap; use the "set <unit>
>box..." command to tell tleap that this is a periodic simulation.
>>   (a)  When I act the A and B as a unit, the files is like this:
>>          source oldff/leaprc.ff99SB
>>         source leaprc.gaff2
>>        mol= loadmol2 avmocntf2_monomer-a1.mol2
>>        check mol
>>       loadamberparams avmocntf2_monomer-a1.frcmod  
>>      solvent = copy  mol1
>                      ^^^^^^ ?? what is "mol1"? is this a typo?
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Received on Thu Nov 02 2017 - 06:00:04 PDT
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