Dear all, I would like to perform MD simulations on a molecule that contains a carbon chain with a sulfonyl (R-SO2-R) group in between. When looking at the available atomtypes for ffgmx I didnt find a sulfate S. Only sulfur (S) and DMSO sulphur atomtypes are available. In literature I did find GROMACS simulations performed on systems with a sulfate group but all of them used the standard Sulfur atomtype.
So my question; Would it be reasonable to use the sulfur atomtype for a sulfonyl group R-SO2-R? (as done previously in literature) If not, is there a sulfate atomtype available for ffgmx or would you recommend me to use another force field such as CHARMM for this system? Kind regards, Michiel --------------------------------------------------------------------- SECURITY/CONFIDENTIALITY WARNING: This message and any attachments are intended solely for the individual or entity to which they are addressed. This communication may contain information that is privileged, confidential, or exempt from disclosure under applicable law (e.g., personal health information, research data, financial information). Because this e-mail has been sent without encryption, individuals other than the intended recipient may be able to view the information, forward it to others or tamper with the information without the knowledge or consent of the sender. If you are not the intended recipient, or the employee or person responsible for delivering the message to the intended recipient, any dissemination, distribution or copying of the communication is strictly prohibited. If you received the communication in error, please notify the sender immediately by replying to this message and deleting the message and any accompanying files from your system. If, due to the security risks, you do not wish to receive further communications via e-mail, please reply to this message and inform the sender that you do not wish to receive further e-mail from the sender. ---------------------------------------------------------------------
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