Re: [gmx-users] How to simulate peptide capped with ACE?

-C N in my [ bonds ] section - check the 3.3 manual, section 5.5.1. - Original Message From: "[EMAIL PROTECTED]" <[EMAIL PROTECTED]> To: gmx-users@gromacs.org Sent: Wednesday, July 11, 2007 2:41:17 PM Subject: [gmx-users] How to simulate peptide capped with ACE? H

[gmx-users] How to simulate peptide capped with ACE?

Hi, Mark Thank you for your reply. I¡¯m sorry that I didn¡¯t say my question in detail. I want to simulate the peptide capped with ACE group. I use the ffG43a1 force field. I read some suggestions in mailing list archive and named the residue in the initial structure. I used pdb2gmx and it works w

Re: [gmx-users] How to simulate peptide capped with ACE?

[EMAIL PROTECTED] wrote: Dear gromacs users, I trying to simulate a peptide capped with ACE, when I run grompp, I got the following error: WARNING 1 [file "1.top", line 306]: No default G96Angle types, using zeroes. I checked the topology and found the ACE group disappears. I think that the gr

[gmx-users] How to simulate peptide capped with ACE?

Dear gromacs users, I trying to simulate a peptide capped with ACE, when I run grompp, I got the following error: WARNING 1 [file "1.top", line 306]: No default G96Angle types, using zeroes. I checked the topology and found the ACE group disappears. I think that the grompp doesn¡¯t handle correc